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

C17H22N2O3 — CID 102413795

IUPACtert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)NC(=O)NC1c1ccc(C)cc1
InChIInChI=1S/C17H22N2O3/c1-10-6-8-12(9-7-10)13-11(2)14(19-16(21)18-13)15(20)22-17(3,4)5/h6-9,13H,1-5H3,(H2,18,19,21)
InChIKeyKCPZVGVKCFEHSD-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.96
Rot. Bonds2

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

tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate (PubChem CID 102413795) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
PubChem CID102413795
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nametert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)NC(=O)NC1c1ccc(C)cc1
InChIInChI=1S/C17H22N2O3/c1-10-6-8-12(9-7-10)13-11(2)14(19-16(21)18-13)15(20)22-17(3,4)5/h6-9,13H,1-5H3,(H2,18,19,21)
InChIKeyKCPZVGVKCFEHSD-UHFFFAOYSA-N
XLogP2.96
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 3103530
ethyl (4S)-5-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 7031969
6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23881832
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
(4-methylphenyl)methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131429
tert-butyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2908809
(4-methoxyphenyl)methyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351109
methyl 6-methyl-4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845029
[(E)-but-2-enyl] (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102936
(4-methylphenyl)methyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 695424
ethyl 6-methyl-2-(4-methylphenyl)-3-oxo-2,4-dihydro-1H-pyrazine-5-carboxylate
CID 23932086
5-(4-ethylphenyl)imidazolidine-2,4-dione
CID 60693099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate (CID 102413795) is tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)(C)C)NC(=O)NC1c1ccc(C)cc1.
What is the InChIKey of tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate?
The InChIKey is KCPZVGVKCFEHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10-6-8-12(9-7-10)13-11(2)14(19-16(21)18-13)15(20)22-17(3,4)5/h6-9,13H,1-5H3,(H2,18,19,21).
What are the key properties of tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate?
tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 102413795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).