methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H26N2O4 — CID 110845023

IUPACmethyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccc(Oc3cc(C)cc(C)c3)cc2)NC(=O)N1
InChIInChI=1S/C23H26N2O4/c1-5-6-19-20(22(26)28-4)21(25-23(27)24-19)16-7-9-17(10-8-16)29-18-12-14(2)11-15(3)13-18/h7-13,21H,5-6H2,1-4H3,(H2,24,25,27)
InChIKeyZYWAHCVJVGSPCI-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.68
Rot. Bonds6

About methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845023) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845023
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccc(Oc3cc(C)cc(C)c3)cc2)NC(=O)N1
InChIInChI=1S/C23H26N2O4/c1-5-6-19-20(22(26)28-4)21(25-23(27)24-19)16-7-9-17(10-8-16)29-18-12-14(2)11-15(3)13-18/h7-13,21H,5-6H2,1-4H3,(H2,24,25,27)
InChIKeyZYWAHCVJVGSPCI-UHFFFAOYSA-N
XLogP4.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(4-chlorophenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845258
methyl 4-[4-(4-tert-butylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846220
methyl 4-(4-cyclopentyloxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843480
methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845016
propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844953
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910
propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844471
ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845262
propan-2-yl 4-[4-(4-tert-butylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846222
methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845118
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845023) is methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)C(c2ccc(Oc3cc(C)cc(C)c3)cc2)NC(=O)N1.
What is the InChIKey of methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZYWAHCVJVGSPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-5-6-19-20(22(26)28-4)21(25-23(27)24-19)16-7-9-17(10-8-16)29-18-12-14(2)11-15(3)13-18/h7-13,21H,5-6H2,1-4H3,(H2,24,25,27).
What are the key properties of methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).