2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide

C21H19ClN4O3 — CID 53040163

IUPAC2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1cccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)ncc(C(N)=O)c2=O)c1C
InChIInChI=1S/C21H19ClN4O3/c1-12-4-3-5-17(13(12)2)25-18(27)11-26-20(14-6-8-15(22)9-7-14)24-10-16(19(23)28)21(26)29/h3-10H,11H2,1-2H3,(H2,23,28)(H,25,27)
InChIKeyWOACLMIOJRRCKB-UHFFFAOYSA-N
MW410.86 g/mol
LogP2.92
Rot. Bonds5

About 2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide

2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 53040163) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide
PubChem CID53040163
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide
SMILESCc1cccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)ncc(C(N)=O)c2=O)c1C
InChIInChI=1S/C21H19ClN4O3/c1-12-4-3-5-17(13(12)2)25-18(27)11-26-20(14-6-8-15(22)9-7-14)24-10-16(19(23)28)21(26)29/h3-10H,11H2,1-2H3,(H2,23,28)(H,25,27)
InChIKeyWOACLMIOJRRCKB-UHFFFAOYSA-N
XLogP2.92
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
CID 53040176
2-[(S)-[5-(4-chlorophenyl)-1-methylimidazol-2-yl]sulfinyl]-N-(2,3-dimethylphenyl)acetamide
CID 41234179
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2,3-dimethylphenyl)acetamide
CID 113201524
2-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435125
1-[2-(3-chloroanilino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)-6-oxopyrimidine-5-carboxamide
CID 53040208
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 16815054
2-[5-benzamido-2-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10199998
N-(2,3-dimethylphenyl)-2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409147
2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 50744661
N-(2,3-dimethylphenyl)-2-(5-oxo-3-pyrimidin-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 51102975
2-[(2,3-dimethylphenyl)carbamoylamino]benzamide
CID 127573496
N-(2,3-dimethylphenyl)-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9069845

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide (CID 53040163) is 2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide is Cc1cccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)ncc(C(N)=O)c2=O)c1C.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is WOACLMIOJRRCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-12-4-3-5-17(13(12)2)25-18(27)11-26-20(14-6-8-15(22)9-7-14)24-10-16(19(23)28)21(26)29/h3-10H,11H2,1-2H3,(H2,23,28)(H,25,27).
What are the key properties of 2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide?
2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 410.86 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 53040163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).