prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H20N2O4 — CID 3089397

IUPACprop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC)cc1
InChIInChI=1S/C17H20N2O4/c1-4-10-23-16(20)14-11(3)18-17(21)19-15(14)12-6-8-13(9-7-12)22-5-2/h4,6-9,15H,1,5,10H2,2-3H3,(H2,18,19,21)
InChIKeyAEUHHCBVFFNKHP-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.44
Rot. Bonds6

About prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3089397) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3089397
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameprop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC)cc1
InChIInChI=1S/C17H20N2O4/c1-4-10-23-16(20)14-11(3)18-17(21)19-15(14)12-6-8-13(9-7-12)22-5-2/h4,6-9,15H,1,5,10H2,2-3H3,(H2,18,19,21)
InChIKeyAEUHHCBVFFNKHP-UHFFFAOYSA-N
XLogP2.44
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 3097577
Cyclohexylmethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855319
Ethyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 493411
4-(4-HO-PH)-6-ME-2-Oxo-1,2,3,4-4H-pyrimidine-5-carboxylic acid ethyl ester
CID 2787515
4-(4-methoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinazolinedione
CID 4149175
4-Methoxybenzyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855521
5-Acetyl-4-(4-methoxy-phenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 2818276
Ethyl 4-[4-(difluoromethoxy)-3-methoxyphenyl]-1-methyl-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3244421
Cyclohexyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855382
Prop-2-en-1-yl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3089396
Ethyl 6-(4-methoxyphenyl)-5-methyl-2-oxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate
CID 3103521
ethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4651714

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3089397) is prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC)cc1.
What is the InChIKey of prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AEUHHCBVFFNKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-10-23-16(20)14-11(3)18-17(21)19-15(14)12-6-8-13(9-7-12)22-5-2/h4,6-9,15H,1,5,10H2,2-3H3,(H2,18,19,21).
What are the key properties of prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3089397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).