N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide

C28H34Cl2N8O4 — CID 144831842

About N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide (PubChem CID 144831842) has the molecular formula C28H34Cl2N8O4 and a molecular weight of 617.54 g/mol. Its IUPAC name is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide
• PubChem CID: 144831842
• Molecular Formula: C28H34Cl2N8O4
• Molecular Weight: 617.54 g/mol
• Exact Mass: 616.21
• IUPAC Name: N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCNCC2)ccc1NC1N=CN=C(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)C1C
• InChI: InChI=1S/C28H34Cl2N8O4/c1-6-22(39)34-19-13-17(38-11-9-31-10-12-38)7-8-18(19)35-26-16(2)27(33-15-32-26)37(3)28(40)36-25-23(29)20(41-4)14-21(42-5)24(25)30/h6-8,13-16,26,31,35H,1,9-12H2,2-5H3,(H,34,39)(H,36,40)
• InChIKey: WSXPZOPIMIWQIJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 131.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide (CID 144831842) is N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCNCC2)ccc1NC1N=CN=C(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)C1C.

What is the InChIKey of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide?

The InChIKey is WSXPZOPIMIWQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N8O4/c1-6-22(39)34-19-13-17(38-11-9-31-10-12-38)7-8-18(19)35-26-16(2)27(33-15-32-26)37(3)28(40)36-25-23(29)20(41-4)14-21(42-5)24(25)30/h6-8,13-16,26,31,35H,1,9-12H2,2-5H3,(H,34,39)(H,36,40).

What are the key properties of N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide?

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide has a molecular weight of 617.54 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]-5-methyl-4,5-dihydropyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide is sourced from PubChem (CID 144831842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).