2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one

C13H12ClN5O — CID 620249

IUPAC2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESNc1nc(N)c2c(n1)C(=O)N(Cc1ccccc1Cl)C2
InChIInChI=1S/C13H12ClN5O/c14-9-4-2-1-3-7(9)5-19-6-8-10(12(19)20)17-13(16)18-11(8)15/h1-4H,5-6H2,(H4,15,16,17,18)
InChIKeyXXIJYEPFEQCLJT-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.45
Rot. Bonds2

About 2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one

2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 620249) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID620249
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESNc1nc(N)c2c(n1)C(=O)N(Cc1ccccc1Cl)C2
InChIInChI=1S/C13H12ClN5O/c14-9-4-2-1-3-7(9)5-19-6-8-10(12(19)20)17-13(16)18-11(8)15/h1-4H,5-6H2,(H4,15,16,17,18)
InChIKeyXXIJYEPFEQCLJT-UHFFFAOYSA-N
XLogP1.45
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 620249) is 2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one is Nc1nc(N)c2c(n1)C(=O)N(Cc1ccccc1Cl)C2.
What is the InChIKey of 2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is XXIJYEPFEQCLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c14-9-4-2-1-3-7(9)5-19-6-8-10(12(19)20)17-13(16)18-11(8)15/h1-4H,5-6H2,(H4,15,16,17,18).
What are the key properties of 2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 289.73 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[(2-chlorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 620249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).