2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one

C18H12Cl2N4O — CID 135709102

IUPAC2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one
SMILESO=c1[nH]c(-c2cccc(Cl)c2)nc2ncn(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C18H12Cl2N4O/c19-13-5-1-3-11(7-13)9-24-10-21-17-15(24)18(25)23-16(22-17)12-4-2-6-14(20)8-12/h1-8,10H,9H2,(H,22,23,25)
InChIKeyKEBZNFOIGTVWOR-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.14
Rot. Bonds3

About 2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one

2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one (PubChem CID 135709102) has the molecular formula C18H12Cl2N4O and a molecular weight of 371.23 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one
PubChem CID135709102
Molecular FormulaC18H12Cl2N4O
Molecular Weight371.23 g/mol
Exact Mass370.04
IUPAC Name2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one
SMILESO=c1[nH]c(-c2cccc(Cl)c2)nc2ncn(Cc3cccc(Cl)c3)c12
InChIInChI=1S/C18H12Cl2N4O/c19-13-5-1-3-11(7-13)9-24-10-21-17-15(24)18(25)23-16(22-17)12-4-2-6-14(20)8-12/h1-8,10H,9H2,(H,22,23,25)
InChIKeyKEBZNFOIGTVWOR-UHFFFAOYSA-N
XLogP4.14
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one (CID 135709102) is 2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one is O=c1[nH]c(-c2cccc(Cl)c2)nc2ncn(Cc3cccc(Cl)c3)c12.
What is the InChIKey of 2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one?
The InChIKey is KEBZNFOIGTVWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O/c19-13-5-1-3-11(7-13)9-24-10-21-17-15(24)18(25)23-16(22-17)12-4-2-6-14(20)8-12/h1-8,10H,9H2,(H,22,23,25).
What are the key properties of 2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one?
2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one has a molecular weight of 371.23 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-7-[(3-chlorophenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 135709102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).