N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

C28H23ClFN3O5 — CID 155288409

About N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 155288409) has the molecular formula C28H23ClFN3O5 and a molecular weight of 535.96 g/mol. Its IUPAC name is N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 155288409
• Molecular Formula: C28H23ClFN3O5
• Molecular Weight: 535.96 g/mol
• Exact Mass: 535.13
• IUPAC Name: N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• SMILES: COc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3Cl)c2C)cc(F)c1C=O
• InChI: InChI=1S/C28H23ClFN3O5/c1-15-17(16-11-22(30)21(14-34)24(12-16)38-4)7-5-8-18(15)19-9-6-10-23(25(19)29)31-26(35)20-13-32(2)28(37)33(3)27(20)36/h5-14H,1-4H3,(H,31,35)
• InChIKey: QHJMBHKFTDQLED-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 99.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.96
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 155288409) is N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3Cl)c2C)cc(F)c1C=O.

What is the InChIKey of N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is QHJMBHKFTDQLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN3O5/c1-15-17(16-11-22(30)21(14-34)24(12-16)38-4)7-5-8-18(15)19-9-6-10-23(25(19)29)31-26(35)20-13-32(2)28(37)33(3)27(20)36/h5-14H,1-4H3,(H,31,35).

What are the key properties of N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 535.96 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 155288409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).