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

C26H22ClFN4O5 — CID 175260246

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

N-[6-chloro-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 175260246) has the molecular formula C26H22ClFN4O5 and a molecular weight of 524.94 g/mol. Its IUPAC name is N-[6-chloro-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 175260246
• Molecular Formula: C26H22ClFN4O5
• Molecular Weight: 524.94 g/mol
• Exact Mass: 524.13
• IUPAC Name: N-[6-chloro-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)-5-phenylcyclohexa-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(c3ccccc3)C2(F)Cl)ccc1C=O
• InChI: InChI=1S/C26H22ClFN4O5/c1-31-14-18(23(35)32(2)24(31)36)21(34)30-25(20-12-11-17(15-33)22(29-20)37-3)13-7-10-19(26(25,27)28)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,30,34)
• InChIKey: QJTZXEPPUJUQKU-UHFFFAOYSA-N
• XLogP: 2.48
• 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	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[6-chloro-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 175260246) is N-[6-chloro-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

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

The canonical SMILES for N-[6-chloro-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)-5-phenylcyclohexa-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(c3ccccc3)C2(F)Cl)ccc1C=O.

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

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

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

N-[6-chloro-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 524.94 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-6-fluoro-1-(5-formyl-6-methoxy-2-pyridinyl)-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 175260246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).