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

C27H28Cl2N4O4 — CID 157212771

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

N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(methoxymethyl)phenyl]prop-2-enamide (PubChem CID 157212771) has the molecular formula C27H28Cl2N4O4 and a molecular weight of 543.45 g/mol. Its IUPAC name is N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(methoxymethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(methoxymethyl)phenyl]prop-2-enamide
• PubChem CID: 157212771
• Molecular Formula: C27H28Cl2N4O4
• Molecular Weight: 543.45 g/mol
• Exact Mass: 542.15
• IUPAC Name: N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(methoxymethyl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(COC)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(C)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C27H28Cl2N4O4/c1-6-24(34)32-21-10-17(14-36-4)7-8-18(21)11-19-12-23(31-15-30-19)33(3)25(35)13-20-26(28)16(2)9-22(37-5)27(20)29/h6-10,12,15H,1,11,13-14H2,2-5H3,(H,32,34)
• InChIKey: FADKTJNGNLUCPM-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	5.17
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-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(methoxymethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(methoxymethyl)phenyl]prop-2-enamide (CID 157212771) is N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(methoxymethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(methoxymethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(COC)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(C)cc(OC)c2Cl)ncn1.

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

The InChIKey is FADKTJNGNLUCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O4/c1-6-24(34)32-21-10-17(14-36-4)7-8-18(21)11-19-12-23(31-15-30-19)33(3)25(35)13-20-26(28)16(2)9-22(37-5)27(20)29/h6-10,12,15H,1,11,13-14H2,2-5H3,(H,32,34).

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

N-[2-[[6-[[2-(2,6-dichloro-3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(methoxymethyl)phenyl]prop-2-enamide has a molecular weight of 543.45 g/mol, XLogP of 5.17, 10 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-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(methoxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 157212771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).