1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide

About 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide

1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide (PubChem CID 118683427) has the molecular formula C27H24ClFN6O4 and a molecular weight of 550.98 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name	1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide
PubChem CID	118683427
Molecular Formula	C27H24ClFN6O4
Molecular Weight	550.98 g/mol
Exact Mass	550.15
IUPAC Name	1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide
SMILES	CN(C)C(=O)CNC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O
InChI	InChI=1S/C27H24ClFN6O4/c1-34(2)24(36)14-30-25(37)21-16-35(15-17-6-8-18(28)9-7-17)27(33-26(21)38)31-19-10-12-20(13-11-19)39-23-5-3-4-22(29)32-23/h3-13,16H,14-15H2,1-2H3,(H,30,37)(H,31,33,38)
InChIKey	XYLYWUSIJPGRAQ-UHFFFAOYSA-N
XLogP	3.83
TPSA	118.45 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.98
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide (CID 118683427) is 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide is CN(C)C(=O)CNC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3cccc(F)n3)cc2)nc1=O.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide?

The InChIKey is XYLYWUSIJPGRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O4/c1-34(2)24(36)14-30-25(37)21-16-35(15-17-6-8-18(28)9-7-17)27(33-26(21)38)31-19-10-12-20(13-11-19)39-23-5-3-4-22(29)32-23/h3-13,16H,14-15H2,1-2H3,(H,30,37)(H,31,33,38).

What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide?

1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide has a molecular weight of 550.98 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(6-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).