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

C19H25ClN2O5 — CID 110845089

IUPACethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NC(=O)NC1c1cc(Cl)c(OCC)c(OCC)c1
InChIInChI=1S/C19H25ClN2O5/c1-5-13-15(18(23)27-8-4)16(22-19(24)21-13)11-9-12(20)17(26-7-3)14(10-11)25-6-2/h9-10,16H,5-8H2,1-4H3,(H2,21,22,24)
InChIKeyGRZRRBWLBBORCA-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.72
Rot. Bonds8

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

ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845089) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845089
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Nameethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CC)NC(=O)NC1c1cc(Cl)c(OCC)c(OCC)c1
InChIInChI=1S/C19H25ClN2O5/c1-5-13-15(18(23)27-8-4)16(22-19(24)21-13)11-9-12(20)17(26-7-3)14(10-11)25-6-2/h9-10,16H,5-8H2,1-4H3,(H2,21,22,24)
InChIKeyGRZRRBWLBBORCA-UHFFFAOYSA-N
XLogP3.72
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-butyl-4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845098
ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843947
ethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1085742
methyl (4R)-4-(3-chloro-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7462431
2-[4-[(4S)-5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 1081084
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844813
propan-2-yl 4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845735
ethyl 4-(3,5-dichloro-4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844613
ethyl 4-(3,5-dibromo-4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847514
propyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843950
methyl 4-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845726
propan-2-yl 4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845084

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845089) is ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CC)NC(=O)NC1c1cc(Cl)c(OCC)c(OCC)c1.
What is the InChIKey of ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GRZRRBWLBBORCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5/c1-5-13-15(18(23)27-8-4)16(22-19(24)21-13)11-9-12(20)17(26-7-3)14(10-11)25-6-2/h9-10,16H,5-8H2,1-4H3,(H2,21,22,24).
What are the key properties of ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 396.87 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).