N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide

C26H26Cl2N4O4 — CID 149375146

About N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide (PubChem CID 149375146) has the molecular formula C26H26Cl2N4O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide
• PubChem CID: 149375146
• Molecular Formula: C26H26Cl2N4O4
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.13
• IUPAC Name: N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C)c1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C26H26Cl2N4O4/c1-6-23(33)31-19-9-7-8-15(2)17(19)10-16-11-22(30-14-29-16)32(3)24(34)12-18-25(27)20(35-4)13-21(36-5)26(18)28/h6-9,11,13-14H,1,10,12H2,2-5H3,(H,31,33)
• InChIKey: YKOWYMSZXVQVJN-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide (CID 149375146) is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Cc1cc(N(C)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide?

The InChIKey is YKOWYMSZXVQVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4/c1-6-23(33)31-19-9-7-8-15(2)17(19)10-16-11-22(30-14-29-16)32(3)24(34)12-18-25(27)20(35-4)13-21(36-5)26(18)28/h6-9,11,13-14H,1,10,12H2,2-5H3,(H,31,33).

What are the key properties of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide?

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide has a molecular weight of 529.42 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 149375146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).