2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

C100H130FN23O5 — CID 159595743

IUPAC2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESCC(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.CCCOc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.Cc1cnnn1-c1cccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1.Cc1nnnn1-c1ccccc1CCNc1ncc(C#N)c(C[C@@H]2CC[C@H](C)C(C)(C)C2)n1
InChIInChI=1S/C25H33FN4O2.C25H32N8.C25H31N7O.C25H34N4O2/c1-17(26)16-32-21-7-4-18(5-8-21)10-11-28-24-29-15-20(14-27)22(30-24)12-19-6-9-23(31)25(2,3)13-19;1-17-9-10-19(14-25(17,3)4)13-22-21(15-26)16-28-24(29-22)27-12-11-20-7-5-6-8-23(20)33-18(2)30-31-32-33;1-17-15-29-31-32(17)21-6-4-5-18(11-21)9-10-27-24-28-16-20(14-26)22(30-24)12-19-7-8-23(33)25(2,3)13-19;1-4-13-31-21-8-5-18(6-9-21)11-12-27-24-28-17-20(16-26)22(29-24)14-19-7-10-23(30)25(2,3)15-19/h4-5,7-8,15,17,19,23,31H,6,9-13,16H2,1-3H3,(H,28,29,30);5-8,16-17,19H,9-14H2,1-4H3,(H,27,28,29);4-6,11,15-16,19,23,33H,7-10,12-13H2,1-3H3,(H,27,28,30);5-6,8-9,17,19,23,30H,4,7,10-15H2,1-3H3,(H,27,28,29)/t17?,19-,23-;17-,19-;2*19-,23-/m0000/s1
InChIKeyMKUVTNDWPRIDED-SVSBTEISSA-N
MW1753.29 g/mol
LogP16.90
Rot. Bonds32

About 2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile

2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (PubChem CID 159595743) has the molecular formula C100H130FN23O5 and a molecular weight of 1753.29 g/mol. Its IUPAC name is 2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
PubChem CID159595743
Molecular FormulaC100H130FN23O5
Molecular Weight1753.29 g/mol
Exact Mass1752.06
IUPAC Name2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile
SMILESCC(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.CCCOc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.Cc1cnnn1-c1cccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1.Cc1nnnn1-c1ccccc1CCNc1ncc(C#N)c(C[C@@H]2CC[C@H](C)C(C)(C)C2)n1
InChIInChI=1S/C25H33FN4O2.C25H32N8.C25H31N7O.C25H34N4O2/c1-17(26)16-32-21-7-4-18(5-8-21)10-11-28-24-29-15-20(14-27)22(30-24)12-19-6-9-23(31)25(2,3)13-19;1-17-9-10-19(14-25(17,3)4)13-22-21(15-26)16-28-24(29-22)27-12-11-20-7-5-6-8-23(20)33-18(2)30-31-32-33;1-17-15-29-31-32(17)21-6-4-5-18(11-21)9-10-27-24-28-16-20(14-26)22(30-24)12-19-7-8-23(33)25(2,3)13-19;1-4-13-31-21-8-5-18(6-9-21)11-12-27-24-28-17-20(16-26)22(29-24)14-19-7-10-23(30)25(2,3)15-19/h4-5,7-8,15,17,19,23,31H,6,9-13,16H2,1-3H3,(H,28,29,30);5-8,16-17,19H,9-14H2,1-4H3,(H,27,28,29);4-6,11,15-16,19,23,33H,7-10,12-13H2,1-3H3,(H,27,28,30);5-6,8-9,17,19,23,30H,4,7,10-15H2,1-3H3,(H,27,28,29)/t17?,19-,23-;17-,19-;2*19-,23-/m0000/s1
InChIKeyMKUVTNDWPRIDED-SVSBTEISSA-N
XLogP16.90
TPSA399.86 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001753.29
LogP ≤ 516.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze 2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile (CID 159595743) is 2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is CC(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.CCCOc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.Cc1cnnn1-c1cccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)c1.Cc1nnnn1-c1ccccc1CCNc1ncc(C#N)c(C[C@@H]2CC[C@H](C)C(C)(C)C2)n1.
What is the InChIKey of 2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
The InChIKey is MKUVTNDWPRIDED-SVSBTEISSA-N. The full InChI is InChI=1S/C25H33FN4O2.C25H32N8.C25H31N7O.C25H34N4O2/c1-17(26)16-32-21-7-4-18(5-8-21)10-11-28-24-29-15-20(14-27)22(30-24)12-19-6-9-23(31)25(2,3)13-19;1-17-9-10-19(14-25(17,3)4)13-22-21(15-26)16-28-24(29-22)27-12-11-20-7-5-6-8-23(20)33-18(2)30-31-32-33;1-17-15-29-31-32(17)21-6-4-5-18(11-21)9-10-27-24-28-16-20(14-26)22(30-24)12-19-7-8-23(33)25(2,3)13-19;1-4-13-31-21-8-5-18(6-9-21)11-12-27-24-28-17-20(16-26)22(29-24)14-19-7-10-23(30)25(2,3)15-19/h4-5,7-8,15,17,19,23,31H,6,9-13,16H2,1-3H3,(H,28,29,30);5-8,16-17,19H,9-14H2,1-4H3,(H,27,28,29);4-6,11,15-16,19,23,33H,7-10,12-13H2,1-3H3,(H,27,28,30);5-6,8-9,17,19,23,30H,4,7,10-15H2,1-3H3,(H,27,28,29)/t17?,19-,23-;17-,19-;2*19-,23-/m0000/s1.
What are the key properties of 2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile?
2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile has a molecular weight of 1753.29 g/mol, XLogP of 16.90, 32 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-fluoropropoxy)phenyl]ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltriazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-(4-propoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]methyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159595743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).