2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile

C12H13ClF2N4 — CID 167458508

IUPAC2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2nc(Cl)ncc2C#N)C[C@H](C)C1(F)F
InChIInChI=1S/C12H13ClF2N4/c1-7-5-19(6-8(2)12(7,14)15)10-9(3-16)4-17-11(13)18-10/h4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyZXFJMBWEJSGERW-OCAPTIKFSA-N
MW286.71 g/mol
LogP2.73
Rot. Bonds1

About 2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile

2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 167458508) has the molecular formula C12H13ClF2N4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID167458508
Molecular FormulaC12H13ClF2N4
Molecular Weight286.71 g/mol
Exact Mass286.08
IUPAC Name2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2nc(Cl)ncc2C#N)C[C@H](C)C1(F)F
InChIInChI=1S/C12H13ClF2N4/c1-7-5-19(6-8(2)12(7,14)15)10-9(3-16)4-17-11(13)18-10/h4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyZXFJMBWEJSGERW-OCAPTIKFSA-N
XLogP2.73
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Chloro-5-fluoro-4-piperidin-1-ylpyrimidine
CID 2338458
4-Amino-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 2816413
4-Amino-2-(4-methyl-1-piperidinyl)-5-pyrimidinecarbonitrile
CID 25020934
4-Amino-2-(piperidin-1-yl)pyrimidine-5-carbonitrile
CID 2794592
2-(Piperidin-1-yl)pyrimidine-5-carbonitrile
CID 37134553
5-Fluoro-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 43822498
2,4-Bis[2-cyanopropyl(methyl)amino]pyrimidine-5-carbonitrile
CID 126840341
1-[2-(Trifluoromethyl)-4-pyrimidinyl]-4-piperidinecarbonitrile
CID 19903221
Pyrimidine, 4-chloro-2-(1-piperidinyl)-5-(trifluoromethyl)-
CID 21923100
2-Chloro-4-[methyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbonitrile
CID 22390650
2-(4,4-Difluoropiperidin-1-yl)-2-(2-propan-2-ylpyrimidin-5-yl)acetonitrile
CID 58227999
2-(4,4-Difluoropiperidin-1-yl)-2-(2-methylpyrimidin-5-yl)acetonitrile
CID 58228103

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile (CID 167458508) is 2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile is C[C@@H]1CN(c2nc(Cl)ncc2C#N)C[C@H](C)C1(F)F.
What is the InChIKey of 2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is ZXFJMBWEJSGERW-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H13ClF2N4/c1-7-5-19(6-8(2)12(7,14)15)10-9(3-16)4-17-11(13)18-10/h4,7-8H,5-6H2,1-2H3/t7-,8+.
What are the key properties of 2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 286.71 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 167458508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).