1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide

C23H23FN4O3 — CID 53040213

IUPAC1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
SMILESCCNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(C)ccc2C)c1=O
InChIInChI=1S/C23H23FN4O3/c1-4-25-22(30)18-12-26-21(16-7-9-17(24)10-8-16)28(23(18)31)13-20(29)27-19-11-14(2)5-6-15(19)3/h5-12H,4,13H2,1-3H3,(H,25,30)(H,27,29)
InChIKeyGHMSCZNOAJYHIK-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.05
Rot. Bonds6

About 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide

1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide (PubChem CID 53040213) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
PubChem CID53040213
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
SMILESCCNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(C)ccc2C)c1=O
InChIInChI=1S/C23H23FN4O3/c1-4-25-22(30)18-12-26-21(16-7-9-17(24)10-8-16)28(23(18)31)13-20(29)27-19-11-14(2)5-6-15(19)3/h5-12H,4,13H2,1-3H3,(H,25,30)(H,27,29)
InChIKeyGHMSCZNOAJYHIK-UHFFFAOYSA-N
XLogP3.05
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
CID 53040208
N-(2,5-dimethylphenyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51368763
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
CID 53040176
1-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide
CID 53040197
N-(2,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 91912020
N-[1-(2-amino-2-oxoethyl)-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-3-phenylpropanamide
CID 18725852
N-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248524
N-(2,5-dimethylphenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526490
N-(2,5-dimethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747504
N-(2,5-dimethylphenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 51368869
N-(2,5-dimethylphenyl)-3-(4-fluorophenoxy)propanamide
CID 31847881
N-(2,5-dimethylphenyl)-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882634

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide (CID 53040213) is 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide is CCNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(C)ccc2C)c1=O.
What is the InChIKey of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is GHMSCZNOAJYHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-4-25-22(30)18-12-26-21(16-7-9-17(24)10-8-16)28(23(18)31)13-20(29)27-19-11-14(2)5-6-15(19)3/h5-12H,4,13H2,1-3H3,(H,25,30)(H,27,29).
What are the key properties of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 53040213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).