[(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H24N2O5 — CID 5287257

IUPAC[(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC/C=C/COC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C19H24N2O5/c1-5-7-10-26-18(22)16-12(3)20-19(23)21-17(16)13-8-9-14(25-6-2)15(11-13)24-4/h5,7-9,11,17H,6,10H2,1-4H3,(H2,20,21,23)/b7-5+
InChIKeyKCIINFACNAWPHJ-FNORWQNLSA-N
MW360.41 g/mol
LogP2.84
Rot. Bonds7

About [(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

[(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5287257) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5287257
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name[(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC/C=C/COC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C19H24N2O5/c1-5-7-10-26-18(22)16-12(3)20-19(23)21-17(16)13-8-9-14(25-6-2)15(11-13)24-4/h5,7-9,11,17H,6,10H2,1-4H3,(H2,20,21,23)/b7-5+
InChIKeyKCIINFACNAWPHJ-FNORWQNLSA-N
XLogP2.84
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073
2-chloroethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7219062
[(E)-but-2-enyl] (4S)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7115326
ethyl 4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2863237
[(E)-but-2-enyl] (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102936
furan-2-ylmethyl 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854867
(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 1081086
ethyl (4S)-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 834816
propan-2-yl 4-(3-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4607677
(2S)-2-[4-[(4S)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]propanoate
CID 7126638
ethyl 4-[4-[2-[(2E)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21211743
[(Z)-but-2-enyl] (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92911546

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5287257) is [(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C/C=C/COC(=O)C1=C(C)NC(=O)NC1c1ccc(OCC)c(OC)c1.
What is the InChIKey of [(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KCIINFACNAWPHJ-FNORWQNLSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-5-7-10-26-18(22)16-12(3)20-19(23)21-17(16)13-8-9-14(25-6-2)15(11-13)24-4/h5,7-9,11,17H,6,10H2,1-4H3,(H2,20,21,23)/b7-5+.
What are the key properties of [(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5287257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).