methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26Cl2N2O5 — CID 110846515

IUPACmethyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2cc(Cl)c(OCC)c(Cl)c2OCC)NC(=O)N1
InChIInChI=1S/C20H26Cl2N2O5/c1-5-8-9-13-14(19(25)27-4)16(24-20(26)23-13)11-10-12(21)18(29-7-3)15(22)17(11)28-6-2/h10,16H,5-9H2,1-4H3,(H2,23,24,26)
InChIKeyGQZUJKWFRHXABS-UHFFFAOYSA-N
MW445.34 g/mol
LogP4.76
Rot. Bonds9

About methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846515) has the molecular formula C20H26Cl2N2O5 and a molecular weight of 445.34 g/mol. Its IUPAC name is methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846515
Molecular FormulaC20H26Cl2N2O5
Molecular Weight445.34 g/mol
Exact Mass444.12
IUPAC Namemethyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC)C(c2cc(Cl)c(OCC)c(Cl)c2OCC)NC(=O)N1
InChIInChI=1S/C20H26Cl2N2O5/c1-5-8-9-13-14(19(25)27-4)16(24-20(26)23-13)11-10-12(21)18(29-7-3)15(22)17(11)28-6-2/h10,16H,5-9H2,1-4H3,(H2,23,24,26)
InChIKeyGQZUJKWFRHXABS-UHFFFAOYSA-N
XLogP4.76
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl 4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846509
methyl 6-butyl-4-(3,5-dichloro-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844099
methyl 6-butyl-4-(3-chloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843331
propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844624
ethyl 6-butyl-4-(3-chloro-4,5-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845098
methyl 6-butyl-4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846114
methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847266
ethyl 6-butyl-4-(3-chloro-4,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843947
propan-2-yl 6-butyl-4-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843019
methyl 6-butyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843299
ethyl 4-(3,5-dichloro-2,4-dihydroxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844164
methyl 6-butyl-4-(2,4-dimethoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844370

Frequently Asked Questions

What is the IUPAC name of methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846515) is methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC)C(c2cc(Cl)c(OCC)c(Cl)c2OCC)NC(=O)N1.
What is the InChIKey of methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GQZUJKWFRHXABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O5/c1-5-8-9-13-14(19(25)27-4)16(24-20(26)23-13)11-10-12(21)18(29-7-3)15(22)17(11)28-6-2/h10,16H,5-9H2,1-4H3,(H2,23,24,26).
What are the key properties of methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 445.34 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butyl-4-(3,5-dichloro-2,4-diethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).