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

C27H25FN4O5 — CID 175260305

IUPACN-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3F)C2C)ccc1C=O
InChIInChI=1S/C27H25FN4O5/c1-16-18(19-8-5-6-10-21(19)28)9-7-13-27(16,22-12-11-17(15-33)24(29-22)37-4)30-23(34)20-14-31(2)26(36)32(3)25(20)35/h5-16H,1-4H3,(H,30,34)
InChIKeyPDLVFFNWSPECBE-UHFFFAOYSA-N
MW504.52 g/mol
LogP2.35
Rot. Bonds6

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

N-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 175260305) has the molecular formula C27H25FN4O5 and a molecular weight of 504.52 g/mol. Its IUPAC name is N-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID175260305
Molecular FormulaC27H25FN4O5
Molecular Weight504.52 g/mol
Exact Mass504.18
IUPAC NameN-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3F)C2C)ccc1C=O
InChIInChI=1S/C27H25FN4O5/c1-16-18(19-8-5-6-10-21(19)28)9-7-13-27(16,22-12-11-17(15-33)24(29-22)37-4)30-23(34)20-14-31(2)26(36)32(3)25(20)35/h5-16H,1-4H3,(H,30,34)
InChIKeyPDLVFFNWSPECBE-UHFFFAOYSA-N
XLogP2.35
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 175260305) is N-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-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(c3ccccc3F)C2C)ccc1C=O.
What is the InChIKey of N-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is PDLVFFNWSPECBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O5/c1-16-18(19-8-5-6-10-21(19)28)9-7-13-27(16,22-12-11-17(15-33)24(29-22)37-4)30-23(34)20-14-31(2)26(36)32(3)25(20)35/h5-16H,1-4H3,(H,30,34).
What are the key properties of N-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
N-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 504.52 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluorophenyl)-1-(5-formyl-6-methoxy-2-pyridinyl)-6-methylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 175260305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).