N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

C26H22ClFN4O5 — CID 175374791

About N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 175374791) has the molecular formula C26H22ClFN4O5 and a molecular weight of 524.94 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 175374791
• Molecular Formula: C26H22ClFN4O5
• Molecular Weight: 524.94 g/mol
• Exact Mass: 524.13
• IUPAC Name: N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• SMILES: COc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3Cl)C2F)ccc1C=O
• InChI: InChI=1S/C26H22ClFN4O5/c1-31-13-18(24(35)32(2)25(31)36)22(34)30-26(20-11-10-15(14-33)23(29-20)37-3)12-6-8-17(21(26)28)16-7-4-5-9-19(16)27/h4-14,21H,1-3H3,(H,30,34)
• InChIKey: SSXGUYMUIZBZBB-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.94
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 175374791) is N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is COc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3Cl)C2F)ccc1C=O.

What is the InChIKey of N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is SSXGUYMUIZBZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O5/c1-31-13-18(24(35)32(2)25(31)36)22(34)30-26(20-11-10-15(14-33)23(29-20)37-3)12-6-8-17(21(26)28)16-7-4-5-9-19(16)27/h4-14,21H,1-3H3,(H,30,34).

What are the key properties of N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?

N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 524.94 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-chlorophenyl)-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)cyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 175374791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).