4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile

C7H6ClN3O2S — CID 130540979

IUPAC4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)Cc1ncc(C#N)c(Cl)n1
InChIInChI=1S/C7H6ClN3O2S/c1-14(12,13)4-6-10-3-5(2-9)7(8)11-6/h3H,4H2,1H3
InChIKeyWDFYLEAMZKHBAQ-UHFFFAOYSA-N
MW231.66 g/mol
LogP0.55
Rot. Bonds2

About 4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile

4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile (PubChem CID 130540979) has the molecular formula C7H6ClN3O2S and a molecular weight of 231.66 g/mol. Its IUPAC name is 4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile
PubChem CID130540979
Molecular FormulaC7H6ClN3O2S
Molecular Weight231.66 g/mol
Exact Mass230.99
IUPAC Name4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)Cc1ncc(C#N)c(Cl)n1
InChIInChI=1S/C7H6ClN3O2S/c1-14(12,13)4-6-10-3-5(2-9)7(8)11-6/h3H,4H2,1H3
InChIKeyWDFYLEAMZKHBAQ-UHFFFAOYSA-N
XLogP0.55
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-butyl-4-chloropyrimidine-5-carbonitrile
CID 19792000
2-(tert-butylsulfanylmethyl)-4-chloropyrimidine-5-carbonitrile
CID 130541005
4,6-dichloro-2-(methylsulfonylmethyl)pyrimidine
CID 58137114
2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile
CID 133059496
5-bromo-4-chloro-6-methyl-2-(methylsulfonylmethyl)pyrimidine
CID 66294559
4-amino-2-(1-methylsulfonylethyl)pyrimidine-5-carbonitrile
CID 116633646
4-chloro-2-(methylsulfonylmethyl)-5,7-dihydrothieno[3,4-d]pyrimidine
CID 83196980
(6-chloro-5-cyano-2-pyridinyl) ethanesulfonate
CID 174986490
N-[[4-methyl-2-(methylsulfonylmethyl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 114206498
2-chloro-4-ethylpyridine-3,5-dicarbonitrile
CID 151362534
4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile
CID 131637159
5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine
CID 66315174

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile (CID 130540979) is 4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile is CS(=O)(=O)Cc1ncc(C#N)c(Cl)n1.
What is the InChIKey of 4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile?
The InChIKey is WDFYLEAMZKHBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O2S/c1-14(12,13)4-6-10-3-5(2-9)7(8)11-6/h3H,4H2,1H3.
What are the key properties of 4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile?
4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile has a molecular weight of 231.66 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 130540979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).