ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23N3O4 — CID 2962554

IUPACethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(NC(C)=O)cc2)NC(=O)N1
InChIInChI=1S/C18H23N3O4/c1-4-6-14-15(17(23)25-5-2)16(21-18(24)20-14)12-7-9-13(10-8-12)19-11(3)22/h7-10,16H,4-6H2,1-3H3,(H,19,22)(H2,20,21,24)
InChIKeyIAPHDQTXTXQIRH-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.62
Rot. Bonds6

About ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2962554) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2962554
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nameethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(NC(C)=O)cc2)NC(=O)N1
InChIInChI=1S/C18H23N3O4/c1-4-6-14-15(17(23)25-5-2)16(21-18(24)20-14)12-7-9-13(10-8-12)19-11(3)22/h7-10,16H,4-6H2,1-3H3,(H,19,22)(H2,20,21,24)
InChIKeyIAPHDQTXTXQIRH-UHFFFAOYSA-N
XLogP2.62
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1,4-dihydro-2-hydroxy-6-methyl-4-phenyl-5-pyrimidinecarboxylate
CID 220272
Methyl 1,6-dimethyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 650850
5-(Ethoxycarbonyl)-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyrimidin-2(1H)-one
CID 603061
[(E)-hept-2-enyl] 6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 44413322
Prop-2-en-1-yl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 623634
Methyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296188
3,5-Diethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1116133
Ethyl 3-acetyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2768148
6-ME-4-(3-Nitro-PH)-2-oxo-1,2,3,4-4H-pyrimidine-5-carboxylic acid ethyl ester
CID 2794050
Ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 296187
Ethyl 4-(4-fluorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-5-pyrimidinecarboxylate
CID 650029
4-(3,4-Difluoro-phenyl)-6-methyl-2-oxo-3-[3-(4-phenyl-piperazin-1-yl)-propylcarbamoyl]-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10554140

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2962554) is ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(NC(C)=O)cc2)NC(=O)N1.
What is the InChIKey of ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IAPHDQTXTXQIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-6-14-15(17(23)25-5-2)16(21-18(24)20-14)12-7-9-13(10-8-12)19-11(3)22/h7-10,16H,4-6H2,1-3H3,(H,19,22)(H2,20,21,24).
What are the key properties of ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2962554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).