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

C17H22N2O3 — CID 123730374

IUPACmethyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1C(C)=NC(=O)NC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22N2O3/c1-10-13(15(20)22-5)14(19-16(21)18-10)11-6-8-12(9-7-11)17(2,3)4/h6-9,13-14H,1-5H3,(H,19,21)
InChIKeyVXFLIZFDICEGRN-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.00
Rot. Bonds2

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

methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 123730374) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID123730374
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1C(C)=NC(=O)NC1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H22N2O3/c1-10-13(15(20)22-5)14(19-16(21)18-10)11-6-8-12(9-7-11)17(2,3)4/h6-9,13-14H,1-5H3,(H,19,21)
InChIKeyVXFLIZFDICEGRN-UHFFFAOYSA-N
XLogP3.00
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-(4-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123920874
tert-butyl 6-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91244720
cyclopentyl 6-(4-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91936325
(4-methylphenyl)methyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921266
(4-methylphenyl)methyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123986493
cyclopentyl 4-methyl-2-oxo-6-(4-propan-2-yloxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91936306
methyl (5S,6S)-4-methylidene-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 2126819
2-chloroethyl 4-methyl-2-oxo-6-(4-phenylmethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921152
2-phenoxyethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921106
ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123418250
propan-2-yl 6-(5-bromothiophen-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921281
methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170920949

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 123730374) is methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1C(C)=NC(=O)NC1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VXFLIZFDICEGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10-13(15(20)22-5)14(19-16(21)18-10)11-6-8-12(9-7-11)17(2,3)4/h6-9,13-14H,1-5H3,(H,19,21).
What are the key properties of methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-tert-butylphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 123730374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).