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

C19H26F3N5O2 — CID 71237235

IUPAC4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(OCC(F)(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C19H26F3N5O2/c20-19(21,22)11-29-16-6-4-13(5-7-16)26-18-24-10-12(9-23)17(27-18)25-14-2-1-3-15(28)8-14/h10,13-16,28H,1-8,11H2,(H2,24,25,26,27)/t13?,14-,15+,16?/m1/s1
InChIKeyWENWRDOEHLXYGS-FYRZTWFESA-N
MW413.44 g/mol
LogP3.37
Rot. Bonds6

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

4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71237235) has the molecular formula C19H26F3N5O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID71237235
Molecular FormulaC19H26F3N5O2
Molecular Weight413.44 g/mol
Exact Mass413.20
IUPAC Name4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(OCC(F)(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C19H26F3N5O2/c20-19(21,22)11-29-16-6-4-13(5-7-16)26-18-24-10-12(9-23)17(27-18)25-14-2-1-3-15(28)8-14/h10,13-16,28H,1-8,11H2,(H2,24,25,26,27)/t13?,14-,15+,16?/m1/s1
InChIKeyWENWRDOEHLXYGS-FYRZTWFESA-N
XLogP3.37
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile (CID 71237235) is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(NC2CCC(OCC(F)(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is WENWRDOEHLXYGS-FYRZTWFESA-N. The full InChI is InChI=1S/C19H26F3N5O2/c20-19(21,22)11-29-16-6-4-13(5-7-16)26-18-24-10-12(9-23)17(27-18)25-14-2-1-3-15(28)8-14/h10,13-16,28H,1-8,11H2,(H2,24,25,26,27)/t13?,14-,15+,16?/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 413.44 g/mol, XLogP of 3.37, 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-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71237235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).