2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one

C12H9Cl2N5O — CID 135625355

IUPAC2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2nc[nH]c12
InChIInChI=1S/C12H9Cl2N5O/c13-7-2-1-6(3-8(7)14)4-15-12-18-10-9(11(20)19-12)16-5-17-10/h1-3,5H,4H2,(H3,15,16,17,18,19,20)
InChIKeyJSCNOJMNXGDROK-UHFFFAOYSA-N
MW310.14 g/mol
LogP2.57
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one

2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one (PubChem CID 135625355) has the molecular formula C12H9Cl2N5O and a molecular weight of 310.14 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one
PubChem CID135625355
Molecular FormulaC12H9Cl2N5O
Molecular Weight310.14 g/mol
Exact Mass309.02
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2nc[nH]c12
InChIInChI=1S/C12H9Cl2N5O/c13-7-2-1-6(3-8(7)14)4-15-12-18-10-9(11(20)19-12)16-5-17-10/h1-3,5H,4H2,(H3,15,16,17,18,19,20)
InChIKeyJSCNOJMNXGDROK-UHFFFAOYSA-N
XLogP2.57
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-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-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one (CID 135625355) is 2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2nc[nH]c12.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one?
The InChIKey is JSCNOJMNXGDROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O/c13-7-2-1-6(3-8(7)14)4-15-12-18-10-9(11(20)19-12)16-5-17-10/h1-3,5H,4H2,(H3,15,16,17,18,19,20).
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one?
2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one has a molecular weight of 310.14 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135625355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).