1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide

C26H18ClFN6O4 — CID 118683471

IUPAC1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide
SMILESO=C(Nc1ccon1)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O
InChIInChI=1S/C26H18ClFN6O4/c27-17-6-4-16(5-7-17)14-34-15-20(24(35)31-22-12-13-37-33-22)25(36)32-26(34)29-18-8-10-19(11-9-18)38-23-3-1-2-21(28)30-23/h1-13,15H,14H2,(H,29,32,36)(H,31,33,35)
InChIKeyAVZCCIWFOPNLMW-UHFFFAOYSA-N
MW532.92 g/mol
LogP5.26
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide

1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide (PubChem CID 118683471) has the molecular formula C26H18ClFN6O4 and a molecular weight of 532.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide
PubChem CID118683471
Molecular FormulaC26H18ClFN6O4
Molecular Weight532.92 g/mol
Exact Mass532.11
IUPAC Name1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide
SMILESO=C(Nc1ccon1)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O
InChIInChI=1S/C26H18ClFN6O4/c27-17-6-4-16(5-7-17)14-34-15-20(24(35)31-22-12-13-37-33-22)25(36)32-26(34)29-18-8-10-19(11-9-18)38-23-3-1-2-21(28)30-23/h1-13,15H,14H2,(H,29,32,36)(H,31,33,35)
InChIKeyAVZCCIWFOPNLMW-UHFFFAOYSA-N
XLogP5.26
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.92
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide (CID 118683471) is 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide is O=C(Nc1ccon1)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide?
The InChIKey is AVZCCIWFOPNLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN6O4/c27-17-6-4-16(5-7-17)14-34-15-20(24(35)31-22-12-13-37-33-22)25(36)32-26(34)29-18-8-10-19(11-9-18)38-23-3-1-2-21(28)30-23/h1-13,15H,14H2,(H,29,32,36)(H,31,33,35).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide?
1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide has a molecular weight of 532.92 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).