3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

C20H12Cl2N6OS — CID 1270351

IUPAC3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H12Cl2N6OS/c21-13-6-5-11(7-14(13)22)28-16(27-15-4-2-1-3-12(15)20(28)29)8-30-19-17-18(24-9-23-17)25-10-26-19/h1-7,9-10H,8H2,(H,23,24,25,26)
InChIKeyQBVSZUQSCUIFPH-UHFFFAOYSA-N
MW455.33 g/mol
LogP4.65
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 1270351) has the molecular formula C20H12Cl2N6OS and a molecular weight of 455.33 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID1270351
Molecular FormulaC20H12Cl2N6OS
Molecular Weight455.33 g/mol
Exact Mass454.02
IUPAC Name3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H12Cl2N6OS/c21-13-6-5-11(7-14(13)22)28-16(27-15-4-2-1-3-12(15)20(28)29)8-30-19-17-18(24-9-23-17)25-10-26-19/h1-7,9-10H,8H2,(H,23,24,25,26)
InChIKeyQBVSZUQSCUIFPH-UHFFFAOYSA-N
XLogP4.65
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 71655831
5-chloro-2-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-3-phenylquinazolin-4-one
CID 156809015
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)butyl]quinazolin-4-one
CID 164628240
3-Phenyl-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 656234
2-(9H-Purin-6-ylsulfanylmethyl)-3-(3-trifluoromethyl-phenyl)-3H-quinazolin-4-one
CID 1043512
3-(2-Chloro-phenyl)-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 1093514
5-Chloro-3-(2-fluorophenyl)-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10114067
5-Chloro-3-(2-chlorophenyl)-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10115147
3-Biphenyl-2-yl-5-chloro-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10141582
3-(2-Chlorophenyl)-5-methyl-2-(9H-purin-6-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 10203280
5-Chloro-2-(9H-purin-6-ylsulfanylmethyl)-3-o-tolyl-3H-quinazolin-4-one
CID 10296641
3-butyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 9925404

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 1270351) is 3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is O=c1c2ccccc2nc(CSc2ncnc3nc[nH]c23)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is QBVSZUQSCUIFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N6OS/c21-13-6-5-11(7-14(13)22)28-16(27-15-4-2-1-3-12(15)20(28)29)8-30-19-17-18(24-9-23-17)25-10-26-19/h1-7,9-10H,8H2,(H,23,24,25,26).
What are the key properties of 3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 455.33 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 1270351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).