2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile

C11H14ClN5O2S — CID 22390618

IUPAC2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile
SMILESCCS(=O)(=O)C1CNCCN1c1nc(Cl)ncc1C#N
InChIInChI=1S/C11H14ClN5O2S/c1-2-20(18,19)9-7-14-3-4-17(9)10-8(5-13)6-15-11(12)16-10/h6,9,14H,2-4,7H2,1H3
InChIKeyPLAONQAVYHFQOE-UHFFFAOYSA-N
MW315.79 g/mol
LogP0.17
Rot. Bonds3

About 2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile

2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile (PubChem CID 22390618) has the molecular formula C11H14ClN5O2S and a molecular weight of 315.79 g/mol. Its IUPAC name is 2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile
PubChem CID22390618
Molecular FormulaC11H14ClN5O2S
Molecular Weight315.79 g/mol
Exact Mass315.06
IUPAC Name2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile
SMILESCCS(=O)(=O)C1CNCCN1c1nc(Cl)ncc1C#N
InChIInChI=1S/C11H14ClN5O2S/c1-2-20(18,19)9-7-14-3-4-17(9)10-8(5-13)6-15-11(12)16-10/h6,9,14H,2-4,7H2,1H3
InChIKeyPLAONQAVYHFQOE-UHFFFAOYSA-N
XLogP0.17
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile (CID 22390618) is 2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile is CCS(=O)(=O)C1CNCCN1c1nc(Cl)ncc1C#N.
What is the InChIKey of 2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is PLAONQAVYHFQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O2S/c1-2-20(18,19)9-7-14-3-4-17(9)10-8(5-13)6-15-11(12)16-10/h6,9,14H,2-4,7H2,1H3.
What are the key properties of 2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile?
2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 315.79 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-ethylsulfonylpiperazin-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 22390618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).