3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile

C17H12ClN5O2S — CID 135498964

IUPAC3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
SMILESCSc1ncc(Cl)c(C(=O)C(C#N)c2nc3ccc(C)cc3c(=O)[nH]2)n1
InChIInChI=1S/C17H12ClN5O2S/c1-8-3-4-12-9(5-8)16(25)23-15(21-12)10(6-19)14(24)13-11(18)7-20-17(22-13)26-2/h3-5,7,10H,1-2H3,(H,21,23,25)
InChIKeyIRKZQWJQQCWADF-UHFFFAOYSA-N
MW385.84 g/mol
LogP2.89
Rot. Bonds4

About 3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile

3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile (PubChem CID 135498964) has the molecular formula C17H12ClN5O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is 3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
PubChem CID135498964
Molecular FormulaC17H12ClN5O2S
Molecular Weight385.84 g/mol
Exact Mass385.04
IUPAC Name3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
SMILESCSc1ncc(Cl)c(C(=O)C(C#N)c2nc3ccc(C)cc3c(=O)[nH]2)n1
InChIInChI=1S/C17H12ClN5O2S/c1-8-3-4-12-9(5-8)16(25)23-15(21-12)10(6-19)14(24)13-11(18)7-20-17(22-13)26-2/h3-5,7,10H,1-2H3,(H,21,23,25)
InChIKeyIRKZQWJQQCWADF-UHFFFAOYSA-N
XLogP2.89
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile (CID 135498964) is 3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile is CSc1ncc(Cl)c(C(=O)C(C#N)c2nc3ccc(C)cc3c(=O)[nH]2)n1.
What is the InChIKey of 3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
The InChIKey is IRKZQWJQQCWADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2S/c1-8-3-4-12-9(5-8)16(25)23-15(21-12)10(6-19)14(24)13-11(18)7-20-17(22-13)26-2/h3-5,7,10H,1-2H3,(H,21,23,25).
What are the key properties of 3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile has a molecular weight of 385.84 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 135498964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).