4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile

C78H83F9N20O5 — CID 158923033

IUPAC4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)(O)CNc1nc(NCc2ccccc2C(F)(F)F)ncc1C#N.CC(C)Oc1ccccc1CNc1ncc(C#N)c(NC2CCC(O)CC2)n1.Cc1c(CO)cccc1Nc1nc(CCc2cnccc2C(F)(F)F)ncc1C#N.N#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NC1CCC(O)CC1
InChIInChI=1S/C21H18F3N5O.C21H27N5O2.C19H20F3N5O.C17H18F3N5O/c1-13-15(12-30)3-2-4-18(13)28-20-16(9-25)11-27-19(29-20)6-5-14-10-26-8-7-17(14)21(22,23)24;1-14(2)28-19-6-4-3-5-15(19)12-23-21-24-13-16(11-22)20(26-21)25-17-7-9-18(27)10-8-17;20-19(21,22)16-4-2-1-3-12(16)10-24-18-25-11-13(9-23)17(27-18)26-14-5-7-15(28)8-6-14;1-16(2,26)10-24-14-12(7-21)9-23-15(25-14)22-8-11-5-3-4-6-13(11)17(18,19)20/h2-4,7-8,10-11,30H,5-6,12H2,1H3,(H,27,28,29);3-6,13-14,17-18,27H,7-10,12H2,1-2H3,(H2,23,24,25,26);1-4,11,14-15,28H,5-8,10H2,(H2,24,25,26,27);3-6,9,26H,8,10H2,1-2H3,(H2,22,23,24,25)
InChIKeyJIBSHHRQFADSJS-UHFFFAOYSA-N
MW1551.64 g/mol
LogP14.41
Rot. Bonds24

About 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 158923033) has the molecular formula C78H83F9N20O5 and a molecular weight of 1551.64 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID158923033
Molecular FormulaC78H83F9N20O5
Molecular Weight1551.64 g/mol
Exact Mass1550.67
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)(O)CNc1nc(NCc2ccccc2C(F)(F)F)ncc1C#N.CC(C)Oc1ccccc1CNc1ncc(C#N)c(NC2CCC(O)CC2)n1.Cc1c(CO)cccc1Nc1nc(CCc2cnccc2C(F)(F)F)ncc1C#N.N#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NC1CCC(O)CC1
InChIInChI=1S/C21H18F3N5O.C21H27N5O2.C19H20F3N5O.C17H18F3N5O/c1-13-15(12-30)3-2-4-18(13)28-20-16(9-25)11-27-19(29-20)6-5-14-10-26-8-7-17(14)21(22,23)24;1-14(2)28-19-6-4-3-5-15(19)12-23-21-24-13-16(11-22)20(26-21)25-17-7-9-18(27)10-8-17;20-19(21,22)16-4-2-1-3-12(16)10-24-18-25-11-13(9-23)17(27-18)26-14-5-7-15(28)8-6-14;1-16(2,26)10-24-14-12(7-21)9-23-15(25-14)22-8-11-5-3-4-6-13(11)17(18,19)20/h2-4,7-8,10-11,30H,5-6,12H2,1H3,(H,27,28,29);3-6,13-14,17-18,27H,7-10,12H2,1-2H3,(H2,23,24,25,26);1-4,11,14-15,28H,5-8,10H2,(H2,24,25,26,27);3-6,9,26H,8,10H2,1-2H3,(H2,22,23,24,25)
InChIKeyJIBSHHRQFADSJS-UHFFFAOYSA-N
XLogP14.41
TPSA385.53 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms112
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001551.64
LogP ≤ 514.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Analyze 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 158923033) is 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is CC(C)(O)CNc1nc(NCc2ccccc2C(F)(F)F)ncc1C#N.CC(C)Oc1ccccc1CNc1ncc(C#N)c(NC2CCC(O)CC2)n1.Cc1c(CO)cccc1Nc1nc(CCc2cnccc2C(F)(F)F)ncc1C#N.N#Cc1cnc(NCc2ccccc2C(F)(F)F)nc1NC1CCC(O)CC1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is JIBSHHRQFADSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O.C21H27N5O2.C19H20F3N5O.C17H18F3N5O/c1-13-15(12-30)3-2-4-18(13)28-20-16(9-25)11-27-19(29-20)6-5-14-10-26-8-7-17(14)21(22,23)24;1-14(2)28-19-6-4-3-5-15(19)12-23-21-24-13-16(11-22)20(26-21)25-17-7-9-18(27)10-8-17;20-19(21,22)16-4-2-1-3-12(16)10-24-18-25-11-13(9-23)17(27-18)26-14-5-7-15(28)8-6-14;1-16(2,26)10-24-14-12(7-21)9-23-15(25-14)22-8-11-5-3-4-6-13(11)17(18,19)20/h2-4,7-8,10-11,30H,5-6,12H2,1H3,(H,27,28,29);3-6,13-14,17-18,27H,7-10,12H2,1-2H3,(H2,23,24,25,26);1-4,11,14-15,28H,5-8,10H2,(H2,24,25,26,27);3-6,9,26H,8,10H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 1551.64 g/mol, XLogP of 14.41, 24 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-2-[(2-propan-2-yloxyphenyl)methylamino]pyrimidine-5-carbonitrile;4-[(4-hydroxycyclohexyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[3-(hydroxymethyl)-2-methylanilino]-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidine-5-carbonitrile;4-[(2-hydroxy-2-methylpropyl)amino]-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158923033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).