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

C16H18Cl2N2O5 — CID 110844164

IUPACethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cc(Cl)c(O)c(Cl)c2O)NC(=O)N1
InChIInChI=1S/C16H18Cl2N2O5/c1-3-5-9-10(15(23)25-4-2)12(20-16(24)19-9)7-6-8(17)14(22)11(18)13(7)21/h6,12,21-22H,3-5H2,1-2H3,(H2,19,20,24)
InChIKeyWCVNWEYFWDIKQF-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.38
Rot. Bonds5

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

ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844164) has the molecular formula C16H18Cl2N2O5 and a molecular weight of 389.24 g/mol. Its IUPAC name is ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844164
Molecular FormulaC16H18Cl2N2O5
Molecular Weight389.24 g/mol
Exact Mass388.06
IUPAC Nameethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cc(Cl)c(O)c(Cl)c2O)NC(=O)N1
InChIInChI=1S/C16H18Cl2N2O5/c1-3-5-9-10(15(23)25-4-2)12(20-16(24)19-9)7-6-8(17)14(22)11(18)13(7)21/h6,12,21-22H,3-5H2,1-2H3,(H2,19,20,24)
InChIKeyWCVNWEYFWDIKQF-UHFFFAOYSA-N
XLogP3.38
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844161
ethyl 4-(3-chloro-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846020
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl 4-(2,4-dimethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2860304
ethyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847083
ethyl 4-(5-bromo-2-hydroxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844008
ethyl (4S)-4-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27137116
ethyl 6-(chloromethyl)-4-(2-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3105311
ethyl 4-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846790
methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846515
ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843947

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844164) is ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC)C(c2cc(Cl)c(O)c(Cl)c2O)NC(=O)N1.
What is the InChIKey of ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WCVNWEYFWDIKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O5/c1-3-5-9-10(15(23)25-4-2)12(20-16(24)19-9)7-6-8(17)14(22)11(18)13(7)21/h6,12,21-22H,3-5H2,1-2H3,(H2,19,20,24).
What are the key properties of ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.24 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).