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

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

1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide (PubChem CID 118683501) has the molecular formula C28H22ClFN6O4 and a molecular weight of 560.97 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)methyl]-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name	1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide
PubChem CID	118683501
Molecular Formula	C28H22ClFN6O4
Molecular Weight	560.97 g/mol
Exact Mass	560.14
IUPAC Name	1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide
SMILES	Cc1cc(CNC(=O)c2cn(Cc3ccc(Cl)cc3)c(Nc3ccc(Oc4cccc(F)n4)cc3)nc2=O)no1
InChI	InChI=1S/C28H22ClFN6O4/c1-17-13-21(35-40-17)14-31-26(37)23-16-36(15-18-5-7-19(29)8-6-18)28(34-27(23)38)32-20-9-11-22(12-10-20)39-25-4-2-3-24(30)33-25/h2-13,16H,14-15H2,1H3,(H,31,37)(H,32,34,38)
InChIKey	FSCFMSWEPWCVAF-UHFFFAOYSA-N
XLogP	5.24
TPSA	124.17 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.97
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

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)methyl]-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)methyl]-4-oxopyrimidine-5-carboxamide (CID 118683501) is 1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-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)methyl]-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)methyl]-4-oxopyrimidine-5-carboxamide is Cc1cc(CNC(=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)methyl]-4-oxopyrimidine-5-carboxamide?

The InChIKey is FSCFMSWEPWCVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN6O4/c1-17-13-21(35-40-17)14-31-26(37)23-16-36(15-18-5-7-19(29)8-6-18)28(34-27(23)38)32-20-9-11-22(12-10-20)39-25-4-2-3-24(30)33-25/h2-13,16H,14-15H2,1H3,(H,31,37)(H,32,34,38).

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)methyl]-4-oxopyrimidine-5-carboxamide?

1-[(4-chlorophenyl)methyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxopyrimidine-5-carboxamide has a molecular weight of 560.97 g/mol, XLogP of 5.24, 9 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)methyl]-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).