2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H24N2O5 — CID 110844843

IUPAC2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(OC(=O)c3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C23H24N2O5/c1-14(2)13-29-22(27)19-15(3)24-23(28)25-20(19)16-9-11-18(12-10-16)30-21(26)17-7-5-4-6-8-17/h4-12,14,20H,13H2,1-3H3,(H2,24,25,28)
InChIKeyFXZBELHDHGWKDD-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.73
Rot. Bonds6

About 2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844843) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844843
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(OC(=O)c3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C23H24N2O5/c1-14(2)13-29-22(27)19-15(3)24-23(28)25-20(19)16-9-11-18(12-10-16)30-21(26)17-7-5-4-6-8-17/h4-12,14,20H,13H2,1-3H3,(H2,24,25,28)
InChIKeyFXZBELHDHGWKDD-UHFFFAOYSA-N
XLogP3.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-benzoyloxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844853
2-methylpropyl 4-(4-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843468
2-methylpropyl (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 680053
ethyl (4R)-4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596746
ethyl 4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3424451
2-ethylbutyl 6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091107
benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2965812
2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 750013
2-methylpropyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053000
2-methylpropyl (4S)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722624
3-methylbutyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103243
2-propan-2-yloxyethyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102972

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844843) is 2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(OC(=O)c3ccccc3)cc2)NC(=O)N1.
What is the InChIKey of 2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FXZBELHDHGWKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(2)13-29-22(27)19-15(3)24-23(28)25-20(19)16-9-11-18(12-10-16)30-21(26)17-7-5-4-6-8-17/h4-12,14,20H,13H2,1-3H3,(H2,24,25,28).
What are the key properties of 2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).