3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

C21H15ClN6OS — CID 10203280

IUPAC3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3ncnc4nc[nH]c34)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C21H15ClN6OS/c1-12-5-4-7-14-17(12)21(29)28(15-8-3-2-6-13(15)22)16(27-14)9-30-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyHTIJYCXXPTXUPT-UHFFFAOYSA-N
MW434.91 g/mol
LogP4.31
Rot. Bonds4

About 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 10203280) has the molecular formula C21H15ClN6OS and a molecular weight of 434.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID10203280
Molecular FormulaC21H15ClN6OS
Molecular Weight434.91 g/mol
Exact Mass434.07
IUPAC Name3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3ncnc4nc[nH]c34)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C21H15ClN6OS/c1-12-5-4-7-14-17(12)21(29)28(15-8-3-2-6-13(15)22)16(27-14)9-30-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyHTIJYCXXPTXUPT-UHFFFAOYSA-N
XLogP4.31
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 10203280) is 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is Cc1cccc2nc(CSc3ncnc4nc[nH]c34)n(-c3ccccc3Cl)c(=O)c12.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is HTIJYCXXPTXUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6OS/c1-12-5-4-7-14-17(12)21(29)28(15-8-3-2-6-13(15)22)16(27-14)9-30-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 434.91 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 10203280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).