2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone

C93H114Cl8F3N19O6 — CID 158738422

About 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone

2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone (PubChem CID 158738422) has the molecular formula C93H114Cl8F3N19O6 and a molecular weight of 1934.68 g/mol. Its IUPAC name is 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone
• PubChem CID: 158738422
• Molecular Formula: C93H114Cl8F3N19O6
• Molecular Weight: 1934.68 g/mol
• Exact Mass: 1929.67
• IUPAC Name: 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone
• SMILES: COCCN(C)C1CCN(C(=O)c2ncnc(NCc3ccc(Cl)c(Cl)c3)c2C)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N(C)CC#N)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(C(F)(F)F)CC2)CC1.Cc1c(NCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N(C)CC2(C)COC2)CC1
• InChI: InChI=1S/C25H29Cl2F3N4O.C24H31Cl2N5O2.C22H29Cl2N5O2.C22H25Cl2N5O/c1-16-22(5-3-17-2-4-20(26)21(27)14-17)31-15-32-23(16)24(35)34-12-8-19(9-13-34)33-10-6-18(7-11-33)25(28,29)30;1-16-21(28-15-29-22(16)27-11-17-4-5-19(25)20(26)10-17)23(32)31-8-6-18(7-9-31)30(3)12-24(2)13-33-14-24;1-15-20(22(30)29-8-6-17(7-9-29)28(2)10-11-31-3)26-14-27-21(15)25-13-16-4-5-18(23)19(24)12-16;1-15-20(6-4-16-3-5-18(23)19(24)13-16)26-14-27-21(15)22(30)29-10-7-17(8-11-29)28(2)12-9-25/h2,4,14-15,18-19H,3,5-13H2,1H3;4-5,10,15,18H,6-9,11-14H2,1-3H3,(H,27,28,29);4-5,12,14,17H,6-11,13H2,1-3H3,(H,25,26,27);3,5,13-14,17H,4,6-8,10-12H2,1-2H3
• InChIKey: ILZBPNRATDZRGW-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 263.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1934.68
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone?

The IUPAC name of 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone (CID 158738422) is 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone?

The canonical SMILES for 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone is COCCN(C)C1CCN(C(=O)c2ncnc(NCc3ccc(Cl)c(Cl)c3)c2C)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N(C)CC#N)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(C(F)(F)F)CC2)CC1.Cc1c(NCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N(C)CC2(C)COC2)CC1.

What is the InChIKey of 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone?

The InChIKey is ILZBPNRATDZRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2F3N4O.C24H31Cl2N5O2.C22H29Cl2N5O2.C22H25Cl2N5O/c1-16-22(5-3-17-2-4-20(26)21(27)14-17)31-15-32-23(16)24(35)34-12-8-19(9-13-34)33-10-6-18(7-11-33)25(28,29)30;1-16-21(28-15-29-22(16)27-11-17-4-5-19(25)20(26)10-17)23(32)31-8-6-18(7-9-31)30(3)12-24(2)13-33-14-24;1-15-20(22(30)29-8-6-17(7-9-29)28(2)10-11-31-3)26-14-27-21(15)25-13-16-4-5-18(23)19(24)12-16;1-15-20(6-4-16-3-5-18(23)19(24)13-16)26-14-27-21(15)22(30)29-10-7-17(8-11-29)28(2)12-9-25/h2,4,14-15,18-19H,3,5-13H2,1H3;4-5,10,15,18H,6-9,11-14H2,1-3H3,(H,27,28,29);4-5,12,14,17H,6-11,13H2,1-3H3,(H,25,26,27);3,5,13-14,17H,4,6-8,10-12H2,1-2H3.

What are the key properties of 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone?

2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone has a molecular weight of 1934.68 g/mol, XLogP of 17.86, 26 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-methylamino]acetonitrile;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methylamino]-5-methylpyrimidin-4-yl]-[4-[methyl-[(3-methyloxetan-3-yl)methyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 158738422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).