2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

C88H112Cl4N20 — CID 159512911

About 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 159512911) has the molecular formula C88H112Cl4N20 and a molecular weight of 1591.82 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 159512911
• Molecular Formula: C88H112Cl4N20
• Molecular Weight: 1591.82 g/mol
• Exact Mass: 1588.81
• IUPAC Name: 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
• SMILES: C[C@@H]1CC[C@@H](Nc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C(C)(C)C1.C[C@@H]1CC[C@H](Nc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C(C)(C)C1.C[C@H]1CC[C@@H](Nc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C(C)(C)C1.C[C@H]1CC[C@H](Nc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C(C)(C)C1
• InChI: InChI=1S/4C22H28ClN5/c4*1-15-7-8-19(22(2,3)12-15)27-20-17(13-24)14-26-21(28-20)25-10-9-16-5-4-6-18(23)11-16/h4*4-6,11,14-15,19H,7-10,12H2,1-3H3,(H2,25,26,27,28)/t2*15-,19+;2*15-,19-/m1010/s1
• InChIKey: MAVCNGQJHHKLGU-JENDSDFKSA-N
• XLogP: 21.13
• TPSA: 294.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1591.82
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 159512911) is 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is C[C@@H]1CC[C@@H](Nc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C(C)(C)C1.C[C@@H]1CC[C@H](Nc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C(C)(C)C1.C[C@H]1CC[C@@H](Nc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C(C)(C)C1.C[C@H]1CC[C@H](Nc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C(C)(C)C1.

What is the InChIKey of 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is MAVCNGQJHHKLGU-JENDSDFKSA-N. The full InChI is InChI=1S/4C22H28ClN5/c4*1-15-7-8-19(22(2,3)12-15)27-20-17(13-24)14-26-21(28-20)25-10-9-16-5-4-6-18(23)11-16/h4*4-6,11,14-15,19H,7-10,12H2,1-3H3,(H2,25,26,27,28)/t2*15-,19+;2*15-,19-/m1010/s1.

What are the key properties of 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1591.82 g/mol, XLogP of 21.13, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1S,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4R)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile;2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,4S)-2,2,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159512911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).