2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

C20H18N6OS — CID 10221995

IUPAC2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(CSc2ncnc(N)n2)nc2cccc(C)c2c1=O
InChIInChI=1S/C20H18N6OS/c1-12-6-3-4-9-15(12)26-16(10-28-20-23-11-22-19(21)25-20)24-14-8-5-7-13(2)17(14)18(26)27/h3-9,11H,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyDMVBXYZZXCWFNH-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.06
Rot. Bonds4

About 2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one

2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 10221995) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
PubChem CID10221995
Molecular FormulaC20H18N6OS
Molecular Weight390.47 g/mol
Exact Mass390.13
IUPAC Name2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(CSc2ncnc(N)n2)nc2cccc(C)c2c1=O
InChIInChI=1S/C20H18N6OS/c1-12-6-3-4-9-15(12)26-16(10-28-20-23-11-22-19(21)25-20)24-14-8-5-7-13(2)17(14)18(26)27/h3-9,11H,10H2,1-2H3,(H2,21,22,23,25)
InChIKeyDMVBXYZZXCWFNH-UHFFFAOYSA-N
XLogP3.06
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 10221995) is 2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(CSc2ncnc(N)n2)nc2cccc(C)c2c1=O.
What is the InChIKey of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is DMVBXYZZXCWFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c1-12-6-3-4-9-15(12)26-16(10-28-20-23-11-22-19(21)25-20)24-14-8-5-7-13(2)17(14)18(26)27/h3-9,11H,10H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 390.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 10221995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).