N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C64H66Cl2N16O4 — CID 167707947

About N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 167707947) has the molecular formula C64H66Cl2N16O4 and a molecular weight of 1194.25 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
• PubChem CID: 167707947
• Molecular Formula: C64H66Cl2N16O4
• Molecular Weight: 1194.25 g/mol
• Exact Mass: 1192.48
• IUPAC Name: N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(Cl)cccc1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C33H36N8O2.C31H30Cl2N8O2/c1-4-23-10-6-7-11-27(23)38-32(43)26-22-34-33(35-24-14-16-25(17-15-24)41-20-18-40(3)19-21-41)39-31(26)37-29-13-9-8-12-28(29)36-30(42)5-2;1-3-27(42)36-25-9-4-5-10-26(25)37-29-22(30(43)38-28-23(32)7-6-8-24(28)33)19-34-31(39-29)35-20-11-13-21(14-12-20)41-17-15-40(2)16-18-41/h5-17,22H,2,4,18-21H2,1,3H3,(H,36,42)(H,38,43)(H2,34,35,37,39);3-14,19H,1,15-18H2,2H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
• InChIKey: ZJSAYJQQWZOBPX-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 229.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1194.25
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 167707947) is N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(Cl)cccc1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1ccccc1CC.

What is the InChIKey of N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?

The InChIKey is ZJSAYJQQWZOBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O2.C31H30Cl2N8O2/c1-4-23-10-6-7-11-27(23)38-32(43)26-22-34-33(35-24-14-16-25(17-15-24)41-20-18-40(3)19-21-41)39-31(26)37-29-13-9-8-12-28(29)36-30(42)5-2;1-3-27(42)36-25-9-4-5-10-26(25)37-29-22(30(43)38-28-23(32)7-6-8-24(28)33)19-34-31(39-29)35-20-11-13-21(14-12-20)41-17-15-40(2)16-18-41/h5-17,22H,2,4,18-21H2,1,3H3,(H,36,42)(H,38,43)(H2,34,35,37,39);3-14,19H,1,15-18H2,2H3,(H,36,42)(H,38,43)(H2,34,35,37,39).

What are the key properties of N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?

N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 1194.25 g/mol, XLogP of 12.05, 19 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2-ethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 167707947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).