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

C97H123FN28O5 — CID 158965645

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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.Cc1nnnn1-c1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.Cc1nnnn1-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](O)C(C)(C)C2)n1
InChIInChI=1S/C25H33FN4O2.3C24H30N8O/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;1-16-29-30-31-32(16)20-7-4-17(5-8-20)10-11-26-23-27-15-19(14-25)21(28-23)12-18-6-9-22(33)24(2,3)13-18;1-16-29-30-31-32(16)20-6-4-5-17(11-20)9-10-26-23-27-15-19(14-25)21(28-23)12-18-7-8-22(33)24(2,3)13-18;1-16-29-30-31-32(16)21-7-5-4-6-18(21)10-11-26-23-27-15-19(14-25)20(28-23)12-17-8-9-22(33)24(2,3)13-17/h4-5,7-8,15,17,19,23,31H,6,9-13,16H2,1-3H3,(H,28,29,30);4-5,7-8,15,18,22,33H,6,9-13H2,1-3H3,(H,26,27,28);4-6,11,15,18,22,33H,7-10,12-13H2,1-3H3,(H,26,27,28);4-7,15,17,22,33H,8-13H2,1-3H3,(H,26,27,28)/t17?,19-,23-;2*18-,22-;17-,22-/m0000/s1
InChIKeyJNDYOGKVVFLHDE-WJHYKTDBSA-N
MW1780.24 g/mol
LogP13.52
Rot. Bonds30

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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 158965645) has the molecular formula C97H123FN28O5 and a molecular weight of 1780.24 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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID158965645
Molecular FormulaC97H123FN28O5
Molecular Weight1780.24 g/mol
Exact Mass1779.02
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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.Cc1nnnn1-c1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.Cc1nnnn1-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](O)C(C)(C)C2)n1
InChIInChI=1S/C25H33FN4O2.3C24H30N8O/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;1-16-29-30-31-32(16)20-7-4-17(5-8-20)10-11-26-23-27-15-19(14-25)21(28-23)12-18-6-9-22(33)24(2,3)13-18;1-16-29-30-31-32(16)20-6-4-5-17(11-20)9-10-26-23-27-15-19(14-25)21(28-23)12-18-7-8-22(33)24(2,3)13-18;1-16-29-30-31-32(16)21-7-5-4-6-18(21)10-11-26-23-27-15-19(14-25)20(28-23)12-17-8-9-22(33)24(2,3)13-17/h4-5,7-8,15,17,19,23,31H,6,9-13,16H2,1-3H3,(H,28,29,30);4-5,7-8,15,18,22,33H,6,9-13H2,1-3H3,(H,26,27,28);4-6,11,15,18,22,33H,7-10,12-13H2,1-3H3,(H,26,27,28);4-7,15,17,22,33H,8-13H2,1-3H3,(H,26,27,28)/t17?,19-,23-;2*18-,22-;17-,22-/m0000/s1
InChIKeyJNDYOGKVVFLHDE-WJHYKTDBSA-N
XLogP13.52
TPSA467.35 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.24
LogP ≤ 513.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile (CID 158965645) 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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile is CC(F)COc1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.Cc1nnnn1-c1ccc(CCNc2ncc(C#N)c(C[C@@H]3CC[C@H](O)C(C)(C)C3)n2)cc1.Cc1nnnn1-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](O)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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is JNDYOGKVVFLHDE-WJHYKTDBSA-N. The full InChI is InChI=1S/C25H33FN4O2.3C24H30N8O/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;1-16-29-30-31-32(16)20-7-4-17(5-8-20)10-11-26-23-27-15-19(14-25)21(28-23)12-18-6-9-22(33)24(2,3)13-18;1-16-29-30-31-32(16)20-6-4-5-17(11-20)9-10-26-23-27-15-19(14-25)21(28-23)12-18-7-8-22(33)24(2,3)13-18;1-16-29-30-31-32(16)21-7-5-4-6-18(21)10-11-26-23-27-15-19(14-25)20(28-23)12-17-8-9-22(33)24(2,3)13-17/h4-5,7-8,15,17,19,23,31H,6,9-13,16H2,1-3H3,(H,28,29,30);4-5,7-8,15,18,22,33H,6,9-13H2,1-3H3,(H,26,27,28);4-6,11,15,18,22,33H,7-10,12-13H2,1-3H3,(H,26,27,28);4-7,15,17,22,33H,8-13H2,1-3H3,(H,26,27,28)/t17?,19-,23-;2*18-,22-;17-,22-/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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 1780.24 g/mol, XLogP of 13.52, 30 rotatable bonds, 8 hydrogen bond donors, and 33 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-[2-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[3-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile;4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]methyl]-2-[2-[4-(5-methyltetrazol-1-yl)phenyl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158965645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).