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

C12H13ClF2N4 — CID 167458476

IUPAC4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2ncc(C#N)c(Cl)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C12H13ClF2N4/c1-7-5-19(6-8(2)12(7,14)15)11-17-4-9(3-16)10(13)18-11/h4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyXHPCMNPXMSZFKQ-OCAPTIKFSA-N
MW286.71 g/mol
LogP2.73
Rot. Bonds1

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

4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 167458476) has the molecular formula C12H13ClF2N4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID167458476
Molecular FormulaC12H13ClF2N4
Molecular Weight286.71 g/mol
Exact Mass286.08
IUPAC Name4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2ncc(C#N)c(Cl)n2)C[C@H](C)C1(F)F
InChIInChI=1S/C12H13ClF2N4/c1-7-5-19(6-8(2)12(7,14)15)11-17-4-9(3-16)10(13)18-11/h4,7-8H,5-6H2,1-2H3/t7-,8+
InChIKeyXHPCMNPXMSZFKQ-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

4-Amino-2-(4-methyl-1-piperidinyl)-5-pyrimidinecarbonitrile
CID 25020934
2-(Piperidin-1-yl)pyrimidine-5-carbonitrile
CID 37134553
2,4-Dichloro-5-(piperidin-1-ylmethyl)pyrimidine
CID 134970194
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-(3-Methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidine
CID 71134819
2,5-Dichloro-4-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 79632733
4-chloro-N-[(3S)-1-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 90341292
2-Piperidin-1-yl-5-(trifluoromethyl)pyrimidine
CID 123466605
2-[[(4R)-3,3-difluoropiperidin-4-yl]methylamino]pyrimidine-5-carbonitrile
CID 134542859
2-[(3,3-Difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile
CID 134543580
4-Chloro-5-(trifluoromethyl)pyrimidin-2-amine;piperidine
CID 142624257

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile (CID 167458476) is 4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile is C[C@@H]1CN(c2ncc(C#N)c(Cl)n2)C[C@H](C)C1(F)F.
What is the InChIKey of 4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is XHPCMNPXMSZFKQ-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H13ClF2N4/c1-7-5-19(6-8(2)12(7,14)15)11-17-4-9(3-16)10(13)18-11/h4,7-8H,5-6H2,1-2H3/t7-,8+.
What are the key properties of 4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
4-chloro-2-[(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 4-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 167458476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).