4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C24H25F3N4O2 — CID 58324883

IUPAC4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1CC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C24H25F3N4O2/c25-24(26,27)33-21-4-2-1-3-15(21)12-29-22-30-13-18(11-28)20(31-22)7-19-16-5-14-6-17(19)10-23(32,8-14)9-16/h1-4,13-14,16-17,19,32H,5-10,12H2,(H,29,30,31)/t14?,16-,17+,19?,23?
InChIKeyYCYUSKAAIJPKFF-FBAJHKCESA-N
MW458.48 g/mol
LogP4.59
Rot. Bonds6

About 4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324883) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324883
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1CC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C24H25F3N4O2/c25-24(26,27)33-21-4-2-1-3-15(21)12-29-22-30-13-18(11-28)20(31-22)7-19-16-5-14-6-17(19)10-23(32,8-14)9-16/h1-4,13-14,16-17,19,32H,5-10,12H2,(H,29,30,31)/t14?,16-,17+,19?,23?
InChIKeyYCYUSKAAIJPKFF-FBAJHKCESA-N
XLogP4.59
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.59
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-Aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760656
4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760742
4-[[4-(Propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76761020
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324717
4-[[4-(Cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760769
4-[4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
CID 155561673
2-[2-Amino-5-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]phenol
CID 135960805
4-[[4-[(4-Hydroxy-4-methylcyclohexyl)methylamino]-1-bicyclo[2.2.2]octanyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 53378230

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58324883) is 4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1CC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of 4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is YCYUSKAAIJPKFF-FBAJHKCESA-N. The full InChI is InChI=1S/C24H25F3N4O2/c25-24(26,27)33-21-4-2-1-3-15(21)12-29-22-30-13-18(11-28)20(31-22)7-19-16-5-14-6-17(19)10-23(32,8-14)9-16/h1-4,13-14,16-17,19,32H,5-10,12H2,(H,29,30,31)/t14?,16-,17+,19?,23?.
What are the key properties of 4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 458.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-5-hydroxy-2-adamantyl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).