2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

C25H28F3N5 — CID 158721824

IUPAC2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](Cc2nc(NCCc3ccc(C#N)c(C(F)(F)F)c3)ncc2C#N)CC1(C)C
InChIInChI=1S/C25H28F3N5/c1-16-4-5-18(12-24(16,2)3)11-22-20(14-30)15-32-23(33-22)31-9-8-17-6-7-19(13-29)21(10-17)25(26,27)28/h6-7,10,15-16,18H,4-5,8-9,11-12H2,1-3H3,(H,31,32,33)/t16-,18-/m0/s1
InChIKeySHVMDEWGDRCDRE-WMZOPIPTSA-N
MW455.53 g/mol
LogP5.90
Rot. Bonds6

About 2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 158721824) has the molecular formula C25H28F3N5 and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
PubChem CID158721824
Molecular FormulaC25H28F3N5
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Name2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESC[C@H]1CC[C@@H](Cc2nc(NCCc3ccc(C#N)c(C(F)(F)F)c3)ncc2C#N)CC1(C)C
InChIInChI=1S/C25H28F3N5/c1-16-4-5-18(12-24(16,2)3)11-22-20(14-30)15-32-23(33-22)31-9-8-17-6-7-19(13-29)21(10-17)25(26,27)28/h6-7,10,15-16,18H,4-5,8-9,11-12H2,1-3H3,(H,31,32,33)/t16-,18-/m0/s1
InChIKeySHVMDEWGDRCDRE-WMZOPIPTSA-N
XLogP5.90
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-pyrimidin-5-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
CID 158377010
2-[2-[3-chloro-2-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
CID 157422380
2-(2-quinolin-2-ylethylamino)-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
CID 159513913
2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118182882
2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
CID 147176682
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 147473630
2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile
CID 162046162
2-[2-[2-(1,1-difluoroethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;molecular hydrogen;2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 159917323
4-[[(1R,3S)-3-amino-2,2-dimethylcyclobutyl]methyl]-2-[2-(3-chlorophenyl)ethylamino]pyrimidine-5-carbonitrile
CID 149062507
4-[[(1S,4R)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-[4-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 131992254
2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 123641050
2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 126500532

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (CID 158721824) is 2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is C[C@H]1CC[C@@H](Cc2nc(NCCc3ccc(C#N)c(C(F)(F)F)c3)ncc2C#N)CC1(C)C.
What is the InChIKey of 2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is SHVMDEWGDRCDRE-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H28F3N5/c1-16-4-5-18(12-24(16,2)3)11-22-20(14-30)15-32-23(33-22)31-9-8-17-6-7-19(13-29)21(10-17)25(26,27)28/h6-7,10,15-16,18H,4-5,8-9,11-12H2,1-3H3,(H,31,32,33)/t16-,18-/m0/s1.
What are the key properties of 2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 455.53 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-cyano-3-(trifluoromethyl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158721824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).