5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

C21H15ClN6OS — CID 10296641

IUPAC5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H15ClN6OS/c1-12-5-2-3-8-15(12)28-16(27-14-7-4-6-13(22)17(14)21(28)29)9-30-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyULJHRLXEOKBUDN-UHFFFAOYSA-N
MW434.91 g/mol
LogP4.31
Rot. Bonds4

About 5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one

5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 10296641) has the molecular formula C21H15ClN6OS and a molecular weight of 434.91 g/mol. Its IUPAC name is 5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID10296641
Molecular FormulaC21H15ClN6OS
Molecular Weight434.91 g/mol
Exact Mass434.07
IUPAC Name5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H15ClN6OS/c1-12-5-2-3-8-15(12)28-16(27-14-7-4-6-13(22)17(14)21(28)29)9-30-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyULJHRLXEOKBUDN-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 5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 10296641) is 5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is Cc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is ULJHRLXEOKBUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6OS/c1-12-5-2-3-8-15(12)28-16(27-14-7-4-6-13(22)17(14)21(28)29)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 5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
5-chloro-3-(2-methylphenyl)-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 5-chloro-3-(2-methylphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 10296641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).