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

C21H18ClFN4O3 — CID 53040208

IUPAC1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
SMILESCCNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H18ClFN4O3/c1-2-24-20(29)17-11-25-19(13-6-8-15(23)9-7-13)27(21(17)30)12-18(28)26-16-5-3-4-14(22)10-16/h3-11H,2,12H2,1H3,(H,24,29)(H,26,28)
InChIKeyJEPRYWASTQSXQA-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.09
Rot. Bonds6

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

1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide (PubChem CID 53040208) has the molecular formula C21H18ClFN4O3 and a molecular weight of 428.85 g/mol. Its IUPAC name is 1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
PubChem CID53040208
Molecular FormulaC21H18ClFN4O3
Molecular Weight428.85 g/mol
Exact Mass428.11
IUPAC Name1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
SMILESCCNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C21H18ClFN4O3/c1-2-24-20(29)17-11-25-19(13-6-8-15(23)9-7-13)27(21(17)30)12-18(28)26-16-5-3-4-14(22)10-16/h3-11H,2,12H2,1H3,(H,24,29)(H,26,28)
InChIKeyJEPRYWASTQSXQA-UHFFFAOYSA-N
XLogP3.09
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide
CID 53040197
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
CID 53040213
N-(3-chlorophenyl)-2-[2-(4-fluorophenyl)-6-oxo-4-propylpyrimidin-1-yl]acetamide
CID 91887585
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
CID 53040176
2-[2-(4-chlorophenyl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 91887541
2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 91887534
2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide
CID 53040163
N-(3-fluorophenyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51368778
3-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-N-ethylbenzamide
CID 47077545
N-(3-chlorophenyl)-2-(4,5-dimethylimidazol-1-yl)acetamide
CID 115616708
N-(3-chlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112770620
N-(3-chlorophenyl)-2-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 50786750

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide (CID 53040208) is 1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide is CCNC(=O)c1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2cccc(Cl)c2)c1=O.
What is the InChIKey of 1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is JEPRYWASTQSXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3/c1-2-24-20(29)17-11-25-19(13-6-8-15(23)9-7-13)27(21(17)30)12-18(28)26-16-5-3-4-14(22)10-16/h3-11H,2,12H2,1H3,(H,24,29)(H,26,28).
What are the key properties of 1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide?
1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 428.85 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 53040208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).