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

C27H24ClFN6O4 — CID 118683426

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

1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide (PubChem CID 118683426) 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-[(5-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide
• PubChem CID: 118683426
• 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-[(5-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide
• SMILES: CN(C)C(=O)CNC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3ccc(F)cn3)cc2)nc1=O
• InChI: InChI=1S/C27H24ClFN6O4/c1-34(2)24(36)14-31-25(37)22-16-35(15-17-3-5-18(28)6-4-17)27(33-26(22)38)32-20-8-10-21(11-9-20)39-23-12-7-19(29)13-30-23/h3-13,16H,14-15H2,1-2H3,(H,31,37)(H,32,33,38)
• InChIKey: CGIRIFUGMJRJLO-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 118.45 Ų
• 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

Frequently Asked Questions

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

The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide (CID 118683426) is 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(5-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-[(5-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide is CN(C)C(=O)CNC(=O)c1cn(Cc2ccc(Cl)cc2)c(Nc2ccc(Oc3ccc(F)cn3)cc2)nc1=O.

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

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

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

1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(5-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-[(5-fluoro-2-pyridinyl)oxy]anilino]-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 118683426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).