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

C12H10ClN5O — CID 135478598

IUPAC2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NCc2ccc(Cl)cc2)nc2nc[nH]c12
InChIInChI=1S/C12H10ClN5O/c13-8-3-1-7(2-4-8)5-14-12-17-10-9(11(19)18-12)15-6-16-10/h1-4,6H,5H2,(H3,14,15,16,17,18,19)
InChIKeyCYIICQJYPMRJFT-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.91
Rot. Bonds3

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

2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one (PubChem CID 135478598) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one
PubChem CID135478598
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NCc2ccc(Cl)cc2)nc2nc[nH]c12
InChIInChI=1S/C12H10ClN5O/c13-8-3-1-7(2-4-8)5-14-12-17-10-9(11(19)18-12)15-6-16-10/h1-4,6H,5H2,(H3,14,15,16,17,18,19)
InChIKeyCYIICQJYPMRJFT-UHFFFAOYSA-N
XLogP1.91
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one (CID 135478598) is 2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one is O=c1[nH]c(NCc2ccc(Cl)cc2)nc2nc[nH]c12.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one?
The InChIKey is CYIICQJYPMRJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c13-8-3-1-7(2-4-8)5-14-12-17-10-9(11(19)18-12)15-6-16-10/h1-4,6H,5H2,(H3,14,15,16,17,18,19).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one?
2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one has a molecular weight of 275.70 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135478598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).