2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

C87H112ClN21O3 — CID 159967828

About 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 159967828) has the molecular formula C87H112ClN21O3 and a molecular weight of 1535.45 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 159967828
• Molecular Formula: C87H112ClN21O3
• Molecular Weight: 1535.45 g/mol
• Exact Mass: 1533.89
• IUPAC Name: 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
• SMILES: COc1ccccc1CCNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.C[C@H]1CC[C@@H](Nc2nc(NCCc3ccc(N4CCCCC4)cc3)ncc2C#N)CC1(C)C.C[C@H]1C[C@@H](Nc2nc(NCCc3ccc(O)cc3)ncc2C#N)C1(C)C.C[C@H]1C[C@@H](Nc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C1(C)C
• InChI: InChI=1S/C27H38N6.C20H24ClN5.C20H25N5O2.C20H25N5O/c1-20-7-10-23(17-27(20,2)3)31-25-22(18-28)19-30-26(32-25)29-14-13-21-8-11-24(12-9-21)33-15-5-4-6-16-33;1-13-9-17(20(13,2)3)25-18-15(11-22)12-24-19(26-18)23-8-7-14-5-4-6-16(21)10-14;1-20(2)16(10-17(20)26)24-18-14(11-21)12-23-19(25-18)22-9-8-13-6-4-5-7-15(13)27-3;1-13-10-17(20(13,2)3)24-18-15(11-21)12-23-19(25-18)22-9-8-14-4-6-16(26)7-5-14/h8-9,11-12,19-20,23H,4-7,10,13-17H2,1-3H3,(H2,29,30,31,32);4-6,10,12-13,17H,7-9H2,1-3H3,(H2,23,24,25,26);4-7,12,16-17,26H,8-10H2,1-3H3,(H2,22,23,24,25);4-7,12-13,17,26H,8-10H2,1-3H3,(H2,22,23,24,25)/t20-,23+;13-,17+;16-,17+;13-,17+/m0010/s1
• InChIKey: OEDUVAPSTVYUQB-NQZSTZCBSA-N
• XLogP: 16.26
• TPSA: 347.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.45
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 159967828) is 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is COc1ccccc1CCNc1ncc(C#N)c(N[C@@H]2C[C@H](O)C2(C)C)n1.C[C@H]1CC[C@@H](Nc2nc(NCCc3ccc(N4CCCCC4)cc3)ncc2C#N)CC1(C)C.C[C@H]1C[C@@H](Nc2nc(NCCc3ccc(O)cc3)ncc2C#N)C1(C)C.C[C@H]1C[C@@H](Nc2nc(NCCc3cccc(Cl)c3)ncc2C#N)C1(C)C.

What is the InChIKey of 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is OEDUVAPSTVYUQB-NQZSTZCBSA-N. The full InChI is InChI=1S/C27H38N6.C20H24ClN5.C20H25N5O2.C20H25N5O/c1-20-7-10-23(17-27(20,2)3)31-25-22(18-28)19-30-26(32-25)29-14-13-21-8-11-24(12-9-21)33-15-5-4-6-16-33;1-13-9-17(20(13,2)3)25-18-15(11-22)12-24-19(26-18)23-8-7-14-5-4-6-16(21)10-14;1-20(2)16(10-17(20)26)24-18-14(11-21)12-23-19(25-18)22-9-8-13-6-4-5-7-15(13)27-3;1-13-10-17(20(13,2)3)24-18-15(11-21)12-23-19(25-18)22-9-8-14-4-6-16(26)7-5-14/h8-9,11-12,19-20,23H,4-7,10,13-17H2,1-3H3,(H2,29,30,31,32);4-6,10,12-13,17H,7-9H2,1-3H3,(H2,23,24,25,26);4-7,12,16-17,26H,8-10H2,1-3H3,(H2,22,23,24,25);4-7,12-13,17,26H,8-10H2,1-3H3,(H2,22,23,24,25)/t20-,23+;13-,17+;16-,17+;13-,17+/m0010/s1.

What are the key properties of 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?

2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1535.45 g/mol, XLogP of 16.26, 26 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chlorophenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(2-methoxyphenyl)ethylamino]pyrimidine-5-carbonitrile;2-[2-(4-hydroxyphenyl)ethylamino]-4-[[(1R,3S)-2,2,3-trimethylcyclobutyl]amino]pyrimidine-5-carbonitrile;2-[2-(4-piperidin-1-ylphenyl)ethylamino]-4-[[(1R,4S)-3,3,4-trimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159967828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).