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

C27H20ClFN6O4 — CID 118683467

IUPAC1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(5-methyl-1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2cn(Cc3ccc(Cl)cc3)c(Nc3ccc(Oc4cccc(F)n4)cc3)nc2=O)no1
InChIInChI=1S/C27H20ClFN6O4/c1-16-13-23(34-39-16)32-25(36)21-15-35(14-17-5-7-18(28)8-6-17)27(33-26(21)37)30-19-9-11-20(12-10-19)38-24-4-2-3-22(29)31-24/h2-13,15H,14H2,1H3,(H,30,33,37)(H,32,34,36)
InChIKeyJAYMCRATYYZHAC-UHFFFAOYSA-N
MW546.95 g/mol
LogP5.56
Rot. Bonds8

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

1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(5-methyl-1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide (PubChem CID 118683467) has the molecular formula C27H20ClFN6O4 and a molecular weight of 546.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(5-methyl-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-(5-methyl-1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide
PubChem CID118683467
Molecular FormulaC27H20ClFN6O4
Molecular Weight546.95 g/mol
Exact Mass546.12
IUPAC Name1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(5-methyl-1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2cn(Cc3ccc(Cl)cc3)c(Nc3ccc(Oc4cccc(F)n4)cc3)nc2=O)no1
InChIInChI=1S/C27H20ClFN6O4/c1-16-13-23(34-39-16)32-25(36)21-15-35(14-17-5-7-18(28)8-6-17)27(33-26(21)37)30-19-9-11-20(12-10-19)38-24-4-2-3-22(29)31-24/h2-13,15H,14H2,1H3,(H,30,33,37)(H,32,34,36)
InChIKeyJAYMCRATYYZHAC-UHFFFAOYSA-N
XLogP5.56
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.95
LogP ≤ 55.56
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-(5-methyl-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-(5-methyl-1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide (CID 118683467) is 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(5-methyl-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-(5-methyl-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-(5-methyl-1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide is Cc1cc(NC(=O)c2cn(Cc3ccc(Cl)cc3)c(Nc3ccc(Oc4cccc(F)n4)cc3)nc2=O)no1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(5-methyl-1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide?
The InChIKey is JAYMCRATYYZHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O4/c1-16-13-23(34-39-16)32-25(36)21-15-35(14-17-5-7-18(28)8-6-17)27(33-26(21)37)30-19-9-11-20(12-10-19)38-24-4-2-3-22(29)31-24/h2-13,15H,14H2,1H3,(H,30,33,37)(H,32,34,36).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(5-methyl-1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide?
1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-(5-methyl-1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide has a molecular weight of 546.95 g/mol, XLogP of 5.56, 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-(5-methyl-1,2-oxazol-3-yl)-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).