ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate

C23H25ClN4O4 — CID 20758920

IUPACethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)NC(C)=C(C(=O)NCCc2ccncc2)C1c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN4O4/c1-3-32-19(29)14-28-21(17-5-4-6-18(24)13-17)20(15(2)27-23(28)31)22(30)26-12-9-16-7-10-25-11-8-16/h4-8,10-11,13,21H,3,9,12,14H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyHGDRTNQNSLFRSE-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.00
Rot. Bonds8

About ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate

ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate (PubChem CID 20758920) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate
PubChem CID20758920
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Nameethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)NC(C)=C(C(=O)NCCc2ccncc2)C1c1cccc(Cl)c1
InChIInChI=1S/C23H25ClN4O4/c1-3-32-19(29)14-28-21(17-5-4-6-18(24)13-17)20(15(2)27-23(28)31)22(30)26-12-9-16-7-10-25-11-8-16/h4-8,10-11,13,21H,3,9,12,14H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyHGDRTNQNSLFRSE-UHFFFAOYSA-N
XLogP3.00
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate with MolForge

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Related Compounds

ethyl 4-(3-chlorophenyl)-6-methyl-2-oxo-5-(3-phenylpropylcarbamoyl)-1,4-dihydropyrimidine-3-carboxylate
CID 20758924
ethyl 4-(3-chlorophenyl)-5-(3,3-diphenylpropylcarbamoyl)-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxylate
CID 20758925
4-(3-chlorophenyl)-6-methyl-2-oxo-3-(2-pyridin-3-ylethylcarbamoyl)-1,4-dihydropyrimidine-5-carboxylic acid
CID 20758911
4-(3-chlorophenyl)-3-(2-ethoxy-2-oxoethyl)-2-methoxy-6-methyl-4H-pyrimidine-5-carboxylic acid
CID 90960673
4-(3-chlorophenyl)-6-methyl-2-oxo-3-[3-[(4-phenoxybenzoyl)amino]propyl]-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077762
4-(3-chlorophenyl)-2,6-dimethyl-5-(3-pyridin-4-ylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70156400
benzyl 4-(3-chlorophenyl)-3-[2-(2-methoxyphenyl)ethylcarbamoyl]-6-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 20758916
ethyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4166925
3-[2-(3-chlorophenyl)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 108989264
methyl 2-[6-bromo-4-(3-chlorophenyl)-2-methyl-4H-quinazolin-3-yl]acetate
CID 86807867
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 120802984
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate (CID 20758920) is ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate is CCOC(=O)CN1C(=O)NC(C)=C(C(=O)NCCc2ccncc2)C1c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate?
The InChIKey is HGDRTNQNSLFRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-3-32-19(29)14-28-21(17-5-4-6-18(24)13-17)20(15(2)27-23(28)31)22(30)26-12-9-16-7-10-25-11-8-16/h4-8,10-11,13,21H,3,9,12,14H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate?
ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate has a molecular weight of 456.93 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-chlorophenyl)-6-methyl-2-oxo-5-(2-pyridin-4-ylethylcarbamoyl)-1,4-dihydropyrimidin-3-yl]acetate is sourced from PubChem (CID 20758920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).