benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C21H19F3N2O3 — CID 1038416

IUPACbenzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)N1C
InChIInChI=1S/C21H19F3N2O3/c1-13-17(19(27)29-12-14-6-4-3-5-7-14)18(25-20(28)26(13)2)15-8-10-16(11-9-15)21(22,23)24/h3-11,18H,12H2,1-2H3,(H,25,28)/t18-/m1/s1
InChIKeyYUMFTZHJGSEWGV-GOSISDBHSA-N
MW404.39 g/mol
LogP4.42
Rot. Bonds4

About benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 1038416) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID1038416
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Namebenzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)N1C
InChIInChI=1S/C21H19F3N2O3/c1-13-17(19(27)29-12-14-6-4-3-5-7-14)18(25-20(28)26(13)2)15-8-10-16(11-9-15)21(22,23)24/h3-11,18H,12H2,1-2H3,(H,25,28)/t18-/m1/s1
InChIKeyYUMFTZHJGSEWGV-GOSISDBHSA-N
XLogP4.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
benzyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160945
benzyl 6-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 118642380
ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 51418560
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
benzyl 3,4-dimethyl-6-naphthalen-1-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2794048
benzyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 162677330
2-ethoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 2260528
benzyl (6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1104920
2-ethylsulfanylethyl (6R)-3,4-dimethyl-2-oxo-6-(4-phenylmethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 7034952
methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42660128
2-methoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 9449409

Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 1038416) is benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)N1C.
What is the InChIKey of benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YUMFTZHJGSEWGV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-13-17(19(27)29-12-14-6-4-3-5-7-14)18(25-20(28)26(13)2)15-8-10-16(11-9-15)21(22,23)24/h3-11,18H,12H2,1-2H3,(H,25,28)/t18-/m1/s1.
What are the key properties of benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 1038416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).