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

C12H14F2N4 — CID 171614050

IUPAC4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2ncncc2C#N)C[C@H](C)C1(F)F
InChIInChI=1S/C12H14F2N4/c1-8-5-18(6-9(2)12(8,13)14)11-10(3-15)4-16-7-17-11/h4,7-9H,5-6H2,1-2H3/t8-,9+
InChIKeyKDHPPGCVGSYCKD-DTORHVGOSA-N
MW252.27 g/mol
LogP2.08
Rot. Bonds1

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

4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 171614050) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID171614050
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2ncncc2C#N)C[C@H](C)C1(F)F
InChIInChI=1S/C12H14F2N4/c1-8-5-18(6-9(2)12(8,13)14)11-10(3-15)4-16-7-17-11/h4,7-9H,5-6H2,1-2H3/t8-,9+
InChIKeyKDHPPGCVGSYCKD-DTORHVGOSA-N
XLogP2.08
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Amino-2-(diethylamino)-5-pyrimidinecarbonitrile
CID 2816412
4-Amino-2-(heptafluoropropyl)pyrimidine-5-carbonitrile
CID 86614626
4-Amino-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 2816413
4-Amino-2-(4-methyl-1-piperidinyl)-5-pyrimidinecarbonitrile
CID 25020934
4-(4,4-Difluoropiperidin-1-yl)-2-methyl-5-propylpyrimidine
CID 50982072
4-Amino-2-(piperidin-1-yl)pyrimidine-5-carbonitrile
CID 2794592
Pyrimidine, 5-cyano-4-dimethylamino-2-methyl-
CID 23423589
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
2-[4-(dimethylamino)piperidin-1-yl]-N,N,5-trimethylpyrimidin-4-amine
CID 132418224
4-amino-2-[[(3R)-1-cyclopentylpiperidin-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 171359816

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile (CID 171614050) is 4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile is C[C@@H]1CN(c2ncncc2C#N)C[C@H](C)C1(F)F.
What is the InChIKey of 4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is KDHPPGCVGSYCKD-DTORHVGOSA-N. The full InChI is InChI=1S/C12H14F2N4/c1-8-5-18(6-9(2)12(8,13)14)11-10(3-15)4-16-7-17-11/h4,7-9H,5-6H2,1-2H3/t8-,9+.
What are the key properties of 4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile?
4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 252.27 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171614050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).