N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide

C118H108Cl8N18O15 — CID 157148212

About N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide

N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide (PubChem CID 157148212) has the molecular formula C118H108Cl8N18O15 and a molecular weight of 2301.90 g/mol. Its IUPAC name is N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide.

Molecular Properties

• Compound Name: N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide
• PubChem CID: 157148212
• Molecular Formula: C118H108Cl8N18O15
• Molecular Weight: 2301.90 g/mol
• Exact Mass: 2296.57
• IUPAC Name: N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide
• SMILES: C=CC(=O)Nc1ccccc1Cc1cc(N(Cc2ccccc2)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1ccccc1Cc1cc(N(Cc2ccccn2)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1ccccc1Cc1cc(N(Cc2ccncc2)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.CC#CC(=O)Nc1ccccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(CC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C31H28Cl2N4O4.2C30H27Cl2N5O4.C27H26Cl2N4O3/c1-4-28(38)36-24-13-9-8-12-21(24)14-22-15-27(35-19-34-22)37(18-20-10-6-5-7-11-20)29(39)16-23-30(32)25(40-2)17-26(41-3)31(23)33;1-4-27(38)36-23-11-6-5-9-19(23)13-21-14-26(35-18-34-21)37(17-20-10-7-8-12-33-20)28(39)15-22-29(31)24(40-2)16-25(41-3)30(22)32;1-4-27(38)36-23-8-6-5-7-20(23)13-21-14-26(35-18-34-21)37(17-19-9-11-33-12-10-19)28(39)15-22-29(31)24(40-2)16-25(41-3)30(22)32;1-5-9-24(34)32-21-11-8-7-10-18(21)12-19-14-23(31-16-30-19)33(3)25(35)15-20-26(28)17(6-2)13-22(36-4)27(20)29/h4-13,15,17,19H,1,14,16,18H2,2-3H3,(H,36,38);2*4-12,14,16,18H,1,13,15,17H2,2-3H3,(H,36,38);7-8,10-11,13-14,16H,6,12,15H2,1-4H3,(H,32,34)
• InChIKey: AKYJANNXOGSGAB-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 391.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2301.90
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide?

The IUPAC name of N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide (CID 157148212) is N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide.

What is the SMILES notation for N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide?

The canonical SMILES for N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide is C=CC(=O)Nc1ccccc1Cc1cc(N(Cc2ccccc2)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1ccccc1Cc1cc(N(Cc2ccccn2)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1ccccc1Cc1cc(N(Cc2ccncc2)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.CC#CC(=O)Nc1ccccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(CC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide?

The InChIKey is AKYJANNXOGSGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N4O4.2C30H27Cl2N5O4.C27H26Cl2N4O3/c1-4-28(38)36-24-13-9-8-12-21(24)14-22-15-27(35-19-34-22)37(18-20-10-6-5-7-11-20)29(39)16-23-30(32)25(40-2)17-26(41-3)31(23)33;1-4-27(38)36-23-11-6-5-9-19(23)13-21-14-26(35-18-34-21)37(17-20-10-7-8-12-33-20)28(39)15-22-29(31)24(40-2)16-25(41-3)30(22)32;1-4-27(38)36-23-8-6-5-7-20(23)13-21-14-26(35-18-34-21)37(17-19-9-11-33-12-10-19)28(39)15-22-29(31)24(40-2)16-25(41-3)30(22)32;1-5-9-24(34)32-21-11-8-7-10-18(21)12-19-14-23(31-16-30-19)33(3)25(35)15-20-26(28)17(6-2)13-22(36-4)27(20)29/h4-13,15,17,19H,1,14,16,18H2,2-3H3,(H,36,38);2*4-12,14,16,18H,1,13,15,17H2,2-3H3,(H,36,38);7-8,10-11,13-14,16H,6,12,15H2,1-4H3,(H,32,34).

What are the key properties of N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide?

N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide has a molecular weight of 2301.90 g/mol, XLogP of 22.78, 41 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[benzyl-[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-2-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-(pyridin-4-ylmethyl)amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]but-2-ynamide is sourced from PubChem (CID 157148212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).