1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,6-diamino-1H-pyrimidin-4-one

2.1.2 InChI

InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)

2.1.3 InChI Key

SWELIMKTDYHAOY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(NC(=NC1=O)N)N

2.1.5 Isomeric SMILES

C1=C(NC(=NC1=O)N)N

2.2 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₄H₆N₄O
Molecular Weight	126.12 g/mol
XLogP3	-1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	126.05416083 g/mol
Monoisotopic Mass	126.05416083 g/mol
Topological Polar Surface Area	93.5 A^2
Heavy Atom Count	9
Formal Charge	0
Complexity	205
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

CAS-56-06-4