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

C24H30F2N4O2 — CID 147176682

IUPAC2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Cc2nc(NCCc3ccc(OCC(F)F)cc3)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C24H30F2N4O2/c1-24(2)12-17(5-8-21(24)31)11-20-18(13-27)14-29-23(30-20)28-10-9-16-3-6-19(7-4-16)32-15-22(25)26/h3-4,6-7,14,17,21-22,31H,5,8-12,15H2,1-2H3,(H,28,29,30)/t17-,21-/m0/s1
InChIKeyBYTYVVGEIKKWCH-UWJYYQICSA-N
MW444.53 g/mol
LogP4.38
Rot. Bonds9

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

2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 147176682) has the molecular formula C24H30F2N4O2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
PubChem CID147176682
Molecular FormulaC24H30F2N4O2
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESCC1(C)C[C@H](Cc2nc(NCCc3ccc(OCC(F)F)cc3)ncc2C#N)CC[C@@H]1O
InChIInChI=1S/C24H30F2N4O2/c1-24(2)12-17(5-8-21(24)31)11-20-18(13-27)14-29-23(30-20)28-10-9-16-3-6-19(7-4-16)32-15-22(25)26/h3-4,6-7,14,17,21-22,31H,5,8-12,15H2,1-2H3,(H,28,29,30)/t17-,21-/m0/s1
InChIKeyBYTYVVGEIKKWCH-UWJYYQICSA-N
XLogP4.38
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
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-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
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
US10155760, Example 152
CID 129279922

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (CID 147176682) is 2-[2-[4-(2,2-difluoroethoxy)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-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is CC1(C)C[C@H](Cc2nc(NCCc3ccc(OCC(F)F)cc3)ncc2C#N)CC[C@@H]1O.
What is the InChIKey of 2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is BYTYVVGEIKKWCH-UWJYYQICSA-N. The full InChI is InChI=1S/C24H30F2N4O2/c1-24(2)12-17(5-8-21(24)31)11-20-18(13-27)14-29-23(30-20)28-10-9-16-3-6-19(7-4-16)32-15-22(25)26/h3-4,6-7,14,17,21-22,31H,5,8-12,15H2,1-2H3,(H,28,29,30)/t17-,21-/m0/s1.
What are the key properties of 2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
2-[2-[4-(2,2-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 444.53 g/mol, XLogP of 4.38, 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-difluoroethoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 147176682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).