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

C21H15ClN6O2S — CID 10138837

IUPAC3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCOc1cccc2nc(CSc3ncnc4nc[nH]c34)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C21H15ClN6O2S/c1-30-15-8-4-6-13-17(15)21(29)28(14-7-3-2-5-12(14)22)16(27-13)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyTUXLGSGRVBIQMB-UHFFFAOYSA-N
MW450.91 g/mol
LogP4.01
Rot. Bonds5

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

3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 10138837) has the molecular formula C21H15ClN6O2S and a molecular weight of 450.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID10138837
Molecular FormulaC21H15ClN6O2S
Molecular Weight450.91 g/mol
Exact Mass450.07
IUPAC Name3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCOc1cccc2nc(CSc3ncnc4nc[nH]c34)n(-c3ccccc3Cl)c(=O)c12
InChIInChI=1S/C21H15ClN6O2S/c1-30-15-8-4-6-13-17(15)21(29)28(14-7-3-2-5-12(14)22)16(27-13)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyTUXLGSGRVBIQMB-UHFFFAOYSA-N
XLogP4.01
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 10138837) is 3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is COc1cccc2nc(CSc3ncnc4nc[nH]c34)n(-c3ccccc3Cl)c(=O)c12.
What is the InChIKey of 3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is TUXLGSGRVBIQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2S/c1-30-15-8-4-6-13-17(15)21(29)28(14-7-3-2-5-12(14)22)16(27-13)9-31-20-18-19(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-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 450.91 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 10138837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).