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

C19H25ClN2O5 — CID 110843947

IUPACethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2cc(Cl)c(OC)c(OC)c2)NC(=O)N1
InChIInChI=1S/C19H25ClN2O5/c1-5-7-8-13-15(18(23)27-6-2)16(22-19(24)21-13)11-9-12(20)17(26-4)14(10-11)25-3/h9-10,16H,5-8H2,1-4H3,(H2,21,22,24)
InChIKeyHDWISYVQSPRXHF-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.72
Rot. Bonds8

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

ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110843947) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110843947
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Nameethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2cc(Cl)c(OC)c(OC)c2)NC(=O)N1
InChIInChI=1S/C19H25ClN2O5/c1-5-7-8-13-15(18(23)27-6-2)16(22-19(24)21-13)11-9-12(20)17(26-4)14(10-11)25-3/h9-10,16H,5-8H2,1-4H3,(H2,21,22,24)
InChIKeyHDWISYVQSPRXHF-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 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-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
methyl 6-butyl-4-(3,5-dichloro-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844099
ethyl 6-butyl-4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846833
methyl 6-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843299
ethyl 4-(3-chloro-4,5-diethoxyphenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845089
ethyl 6-butyl-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844236
propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844624
ethyl 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846653
ethyl 6-butyl-4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846322
ethyl 4-(3-ethoxy-4-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843200
ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845262
methyl 6-butyl-4-(3-chloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843331

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110843947) is ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OCC)C(c2cc(Cl)c(OC)c(OC)c2)NC(=O)N1.
What is the InChIKey of ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HDWISYVQSPRXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O5/c1-5-7-8-13-15(18(23)27-6-2)16(22-19(24)21-13)11-9-12(20)17(26-4)14(10-11)25-3/h9-10,16H,5-8H2,1-4H3,(H2,21,22,24).
What are the key properties of ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-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 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110843947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).