4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile

C20H28F3N5O2 — CID 71237794

IUPAC4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@]1(O)CCC[C@@H](Nc2nc(NC3CCC(OCC(F)(F)F)CC3)ncc2C#N)C1
InChIInChI=1S/C20H28F3N5O2/c1-19(29)8-2-3-15(9-19)26-17-13(10-24)11-25-18(28-17)27-14-4-6-16(7-5-14)30-12-20(21,22)23/h11,14-16,29H,2-9,12H2,1H3,(H2,25,26,27,28)/t14?,15-,16?,19+/m1/s1
InChIKeyAYYDBRSCMQXWIU-DXCLHELWSA-N
MW427.47 g/mol
LogP3.76
Rot. Bonds6

About 4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile

4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71237794) has the molecular formula C20H28F3N5O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID71237794
Molecular FormulaC20H28F3N5O2
Molecular Weight427.47 g/mol
Exact Mass427.22
IUPAC Name4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@]1(O)CCC[C@@H](Nc2nc(NC3CCC(OCC(F)(F)F)CC3)ncc2C#N)C1
InChIInChI=1S/C20H28F3N5O2/c1-19(29)8-2-3-15(9-19)26-17-13(10-24)11-25-18(28-17)27-14-4-6-16(7-5-14)30-12-20(21,22)23/h11,14-16,29H,2-9,12H2,1H3,(H2,25,26,27,28)/t14?,15-,16?,19+/m1/s1
InChIKeyAYYDBRSCMQXWIU-DXCLHELWSA-N
XLogP3.76
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 135290946
2-[(4-ethoxycyclohexyl)amino]-4-(oxan-4-ylamino)pyrimidine-5-carbonitrile
CID 71238805
4-[[(1R)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237118
4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide;4-[[(1R,3R)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 162254042
2-[[4-(1-fluoroethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118375415
4-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[[1-hydroxy-6-methyl-4-(trifluoromethyl)pyridin-1-ium-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 131992265
2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 123844887
2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate
CID 123560330
4-(cyclopentylamino)-2-(piperidin-4-ylamino)pyrimidine-5-carbonitrile
CID 164855035
2-[(4-hydroxycyclohexyl)amino]-4-[[(1R,3S)-3-methylcycloheptyl]amino]pyrimidine-5-carbonitrile
CID 163447423
2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 123641050
2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 71242345

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile (CID 71237794) is 4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile is C[C@]1(O)CCC[C@@H](Nc2nc(NC3CCC(OCC(F)(F)F)CC3)ncc2C#N)C1.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is AYYDBRSCMQXWIU-DXCLHELWSA-N. The full InChI is InChI=1S/C20H28F3N5O2/c1-19(29)8-2-3-15(9-19)26-17-13(10-24)11-25-18(28-17)27-14-4-6-16(7-5-14)30-12-20(21,22)23/h11,14-16,29H,2-9,12H2,1H3,(H2,25,26,27,28)/t14?,15-,16?,19+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 427.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71237794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).