(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile

C16H9Cl2N5O4S — CID 135777907

IUPAC(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)n1
InChIInChI=1S/C16H9Cl2N5O4S/c1-28(26,27)16-20-6-10(18)12(22-16)13(24)9(5-19)14-21-11-3-2-7(17)4-8(11)15(25)23-14/h2-4,6,9H,1H3,(H,21,23,25)/t9-/m1/s1
InChIKeyDDWNKKTXDLMAOT-SECBINFHSA-N
MW438.25 g/mol
LogP1.91
Rot. Bonds4

About (2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile

(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile (PubChem CID 135777907) has the molecular formula C16H9Cl2N5O4S and a molecular weight of 438.25 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
PubChem CID135777907
Molecular FormulaC16H9Cl2N5O4S
Molecular Weight438.25 g/mol
Exact Mass436.98
IUPAC Name(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
SMILESCS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)n1
InChIInChI=1S/C16H9Cl2N5O4S/c1-28(26,27)16-20-6-10(18)12(22-16)13(24)9(5-19)14-21-11-3-2-7(17)4-8(11)15(25)23-14/h2-4,6,9H,1H3,(H,21,23,25)/t9-/m1/s1
InChIKeyDDWNKKTXDLMAOT-SECBINFHSA-N
XLogP1.91
TPSA146.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135498964
3-[2-(4-benzylpiperidin-1-yl)-5-chloropyrimidin-4-yl]-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135460700
(2R)-2-(1,3-benzothiazol-2-yl)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-3-oxopropanenitrile
CID 2335297
2-[6-(3-aminoprop-1-ynyl)-4-oxo-3H-quinazolin-2-yl]-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 137061638
6-chloro-2-[(1R)-1-hydroxyethyl]-3H-quinazolin-4-one
CID 137201177
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-oxopropanenitrile
CID 136783619
(2R)-3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-4-yl]-3-oxo-2-(4-oxo-3H-quinazolin-2-yl)propanenitrile
CID 135895574
(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135777902
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile
CID 137021651
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-(2-ethyl-1,3-oxazol-4-yl)-3-oxopropanenitrile
CID 136675153
(2S)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-5,5-dicyclopropyl-3-oxopent-4-enenitrile
CID 136731478
S-[(3S)-3-cyano-3-(6-fluoro-4-oxo-3H-quinazolin-2-yl)-2-oxopropyl] ethanethioate
CID 136828893

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile (CID 135777907) is (2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile is CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)n1.
What is the InChIKey of (2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
The InChIKey is DDWNKKTXDLMAOT-SECBINFHSA-N. The full InChI is InChI=1S/C16H9Cl2N5O4S/c1-28(26,27)16-20-6-10(18)12(22-16)13(24)9(5-19)14-21-11-3-2-7(17)4-8(11)15(25)23-14/h2-4,6,9H,1H3,(H,21,23,25)/t9-/m1/s1.
What are the key properties of (2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile?
(2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile has a molecular weight of 438.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2-methylsulfonylpyrimidin-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 135777907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).