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

C22H18N6O2S — CID 10202973

IUPAC3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(C)c2c1=O
InChIInChI=1S/C22H18N6O2S/c1-13-6-5-7-14-18(13)22(29)28(15-8-3-4-9-16(15)30-2)17(27-14)10-31-21-19-20(24-11-23-19)25-12-26-21/h3-9,11-12H,10H2,1-2H3,(H,23,24,25,26)
InChIKeyHXJQIQIVDJCEME-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.66
Rot. Bonds5

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

3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (PubChem CID 10202973) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
PubChem CID10202973
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(C)c2c1=O
InChIInChI=1S/C22H18N6O2S/c1-13-6-5-7-14-18(13)22(29)28(15-8-3-4-9-16(15)30-2)17(27-14)10-31-21-19-20(24-11-23-19)25-12-26-21/h3-9,11-12H,10H2,1-2H3,(H,23,24,25,26)
InChIKeyHXJQIQIVDJCEME-UHFFFAOYSA-N
XLogP3.66
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one (CID 10202973) is 3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is COc1ccccc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(C)c2c1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
The InChIKey is HXJQIQIVDJCEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-13-6-5-7-14-18(13)22(29)28(15-8-3-4-9-16(15)30-2)17(27-14)10-31-21-19-20(24-11-23-19)25-12-26-21/h3-9,11-12H,10H2,1-2H3,(H,23,24,25,26).
What are the key properties of 3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one?
3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one has a molecular weight of 430.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-methyl-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one is sourced from PubChem (CID 10202973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).