2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

C25H32F2N4O2 — CID 147514988

IUPAC2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESCC(F)(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1
InChIInChI=1S/C25H32F2N4O2/c1-24(2)13-18(6-9-22(24)32)12-21-19(14-28)15-30-23(31-21)29-11-10-17-4-7-20(8-5-17)33-16-25(3,26)27/h4-5,7-8,15,18,22,32H,6,9-13,16H2,1-3H3,(H,29,30,31)/t18-,22-/m0/s1
InChIKeyFKAWMOZPEHBYES-AVRDEDQJSA-N
MW458.55 g/mol
LogP4.77
Rot. Bonds9

About 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 147514988) has the molecular formula C25H32F2N4O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
PubChem CID147514988
Molecular FormulaC25H32F2N4O2
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESCC(F)(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1
InChIInChI=1S/C25H32F2N4O2/c1-24(2)13-18(6-9-22(24)32)12-21-19(14-28)15-30-23(31-21)29-11-10-17-4-7-20(8-5-17)33-16-25(3,26)27/h4-5,7-8,15,18,22,32H,6,9-13,16H2,1-3H3,(H,29,30,31)/t18-,22-/m0/s1
InChIKeyFKAWMOZPEHBYES-AVRDEDQJSA-N
XLogP4.77
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3S,5R)-4-(2-hydroxyethylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325285
4-[[4-(2-Hydroxyethylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 75164988
4-[[4-[(4-Hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760724
4-[[4-(Oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760640
4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760742
(1R)-2-[[6-[4-ethoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204535
(1R)-2-[[6-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44204720
2-[[2-(4-Methoxyanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530277
(1R)-2-[[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918516
(1R)-1-phenyl-2-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
CID 57918611
2-(4-(2-Hydroxyethyl)phenylamino)-4-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 44430916
4-(4-(3-Hydroxypropoxy)-3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 49863204

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (CID 147514988) is 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is CC(F)(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.
What is the InChIKey of 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is FKAWMOZPEHBYES-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H32F2N4O2/c1-24(2)13-18(6-9-22(24)32)12-21-19(14-28)15-30-23(31-21)29-11-10-17-4-7-20(8-5-17)33-16-25(3,26)27/h4-5,7-8,15,18,22,32H,6,9-13,16H2,1-3H3,(H,29,30,31)/t18-,22-/m0/s1.
What are the key properties of 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 458.55 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 147514988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).