(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile

C18H14ClN5O2S — CID 135777902

IUPAC(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
SMILESCSc1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3c(C)cc(C)cc3c(=O)[nH]2)n1
InChIInChI=1S/C18H14ClN5O2S/c1-8-4-9(2)13-10(5-8)17(26)24-16(22-13)11(6-20)15(25)14-12(19)7-21-18(23-14)27-3/h4-5,7,11H,1-3H3,(H,22,24,26)/t11-/m1/s1
InChIKeyKJZOLVWHUCVZNE-LLVKDONJSA-N
MW399.86 g/mol
LogP3.20
Rot. Bonds4

About (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile

(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile (PubChem CID 135777902) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
PubChem CID135777902
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
SMILESCSc1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3c(C)cc(C)cc3c(=O)[nH]2)n1
InChIInChI=1S/C18H14ClN5O2S/c1-8-4-9(2)13-10(5-8)17(26)24-16(22-13)11(6-20)15(25)14-12(19)7-21-18(23-14)27-3/h4-5,7,11H,1-3H3,(H,22,24,26)/t11-/m1/s1
InChIKeyKJZOLVWHUCVZNE-LLVKDONJSA-N
XLogP3.20
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile (CID 135777902) is (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile is CSc1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3c(C)cc(C)cc3c(=O)[nH]2)n1.
What is the InChIKey of (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
The InChIKey is KJZOLVWHUCVZNE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c1-8-4-9(2)13-10(5-8)17(26)24-16(22-13)11(6-20)15(25)14-12(19)7-21-18(23-14)27-3/h4-5,7,11H,1-3H3,(H,22,24,26)/t11-/m1/s1.
What are the key properties of (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile has a molecular weight of 399.86 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 135777902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).