methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C17H19F3N2O4 — CID 16759679

IUPACmethyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C17H19F3N2O4/c1-10-13(15(23)26-3)14(21-16(24)22(10)7-8-25-2)11-5-4-6-12(9-11)17(18,19)20/h4-6,9,14H,7-8H2,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyIOYDZXDRJBGRKC-AWEZNQCLSA-N
MW372.34 g/mol
LogP2.87
Rot. Bonds5

About methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 16759679) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID16759679
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Namemethyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C17H19F3N2O4/c1-10-13(15(23)26-3)14(21-16(24)22(10)7-8-25-2)11-5-4-6-12(9-11)17(18,19)20/h4-6,9,14H,7-8H2,1-3H3,(H,21,24)/t14-/m0/s1
InChIKeyIOYDZXDRJBGRKC-AWEZNQCLSA-N
XLogP2.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 16759679) is methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IOYDZXDRJBGRKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-10-13(15(23)26-3)14(21-16(24)22(10)7-8-25-2)11-5-4-6-12(9-11)17(18,19)20/h4-6,9,14H,7-8H2,1-3H3,(H,21,24)/t14-/m0/s1.
What are the key properties of methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 372.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-(2-methoxyethyl)-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 16759679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).