CAS 872511-35-8

1 2D Structure

CAS 872511-35-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-N-[4-(4-ethylpiperazin-1-yl)phenyl]-6-N-methylpyrimidine-4,6-diamine

2.1.2 InChI

InChI=1S/C17H24N6/c1-3-22-8-10-23(11-9-22)15-6-4-14(5-7-15)21-17-12-16(18-2)19-13-20-17/h4-7,12-13H,3,8-11H2,1-2H3,(H2,18,19,20,21)

2.1.3 InChI Key

DYLFXITZFJHFFJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=NC(=C3)NC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 872511-35-8

2. 4-n-[4-(4-ethylpiperazin-1-yl)phenyl]-6-n-methylpyrimidine-4,6-diamine

3. N4-[4-(4-ethylpiperazin-1-yl)phenyl]-n6-methylpyrimidine-4,6-diamine

4. Schembl374708

5. Dtxsid801160518

6. Mfcd21648507

7. Zinc95917553

8. Sy276877

9. Cs-0456757

10. E89294

11. N-[4-(4-ethyl-piperazin-1-yl)-phenyl]-n'-methyl-pyrimidine-4,6-diamine

12. N4-[4-(4-ethyl-1-piperazinyl)phenyl]-n6-methyl-4,6-pyrimidinediamine

2.3 Create Date

2012-02-06

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₄N₆
Molecular Weight	312.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	312.20624479 g/mol
Monoisotopic Mass	312.20624479 g/mol
Topological Polar Surface Area	56.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	336
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1