2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide

C21H19FN4O3 — CID 53040185

IUPAC2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cccc(C)c2)c1=O
InChIInChI=1S/C21H19FN4O3/c1-13-4-3-5-16(10-13)25-18(27)12-26-19(14-6-8-15(22)9-7-14)24-11-17(21(26)29)20(28)23-2/h3-11H,12H2,1-2H3,(H,23,28)(H,25,27)
InChIKeyZJBXLMAVWXJUPI-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.36
Rot. Bonds5

About 2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide

2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 53040185) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide
PubChem CID53040185
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cccc(C)c2)c1=O
InChIInChI=1S/C21H19FN4O3/c1-13-4-3-5-16(10-13)25-18(27)12-26-19(14-6-8-15(22)9-7-14)24-11-17(21(26)29)20(28)23-2/h3-11H,12H2,1-2H3,(H,23,28)(H,25,27)
InChIKeyZJBXLMAVWXJUPI-UHFFFAOYSA-N
XLogP2.36
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide (CID 53040185) is 2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide is CNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cccc(C)c2)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is ZJBXLMAVWXJUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-13-4-3-5-16(10-13)25-18(27)12-26-19(14-6-8-15(22)9-7-14)24-11-17(21(26)29)20(28)23-2/h3-11H,12H2,1-2H3,(H,23,28)(H,25,27).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide?
2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 53040185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).