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

C17H19F3N2O3 — CID 2831698

IUPAC2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccccc2C(F)(F)F)NC(=O)N1
InChIInChI=1S/C17H19F3N2O3/c1-9(2)8-25-15(23)13-10(3)21-16(24)22-14(13)11-6-4-5-7-12(11)17(18,19)20/h4-7,9,14H,8H2,1-3H3,(H2,21,22,24)
InChIKeyZBEQTOHFIHTYLN-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.53
Rot. Bonds4

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

2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2831698) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2831698
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccccc2C(F)(F)F)NC(=O)N1
InChIInChI=1S/C17H19F3N2O3/c1-9(2)8-25-15(23)13-10(3)21-16(24)22-14(13)11-6-4-5-7-12(11)17(18,19)20/h4-7,9,14H,8H2,1-3H3,(H2,21,22,24)
InChIKeyZBEQTOHFIHTYLN-UHFFFAOYSA-N
XLogP3.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl (4R)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 750013
propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3854390
2-methylpropyl (4S)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722624
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844371
2-methylpropyl 4-[2-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846052
2-methylpropyl 4-(2-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843206
(4R)-6-methyl-2-oxo-N,4-bis[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41132844
2-methylpropyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3755532
2-methylpropyl (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 680053
2-propan-2-yloxyethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855511
2-methylpropyl 4-(4-benzoyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844843
2,6-dimethyl-5-(4-methyl-2-methylsulfanylpentoxy)carbonyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 160968612

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2831698) is 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccccc2C(F)(F)F)NC(=O)N1.
What is the InChIKey of 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZBEQTOHFIHTYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-9(2)8-25-15(23)13-10(3)21-16(24)22-14(13)11-6-4-5-7-12(11)17(18,19)20/h4-7,9,14H,8H2,1-3H3,(H2,21,22,24).
What are the key properties of 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 356.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2831698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).