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

C21H15ClN6O2S — CID 6852165

IUPAC5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyUMMYTDJYDSTEMB-UHFFFAOYSA-N
MW450.91 g/mol
LogP4.01
Rot. Bonds5

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

5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 6852165) has the molecular formula C21H15ClN6O2S and a molecular weight of 450.91 g/mol. Its IUPAC name is 5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID6852165
Molecular FormulaC21H15ClN6O2S
Molecular Weight450.91 g/mol
Exact Mass450.07
IUPAC Name5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKeyUMMYTDJYDSTEMB-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 5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 6852165) is 5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is COc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O.
What is the InChIKey of 5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is UMMYTDJYDSTEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)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 5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
5-chloro-3-(2-methoxyphenyl)-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 5-chloro-3-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 6852165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).