methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate

C19H15F3N2O4S — CID 178173704

IUPACmethyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(OC)c(C(F)(F)F)c(OCc3ccccc3)n2)s1
InChIInChI=1S/C19H15F3N2O4S/c1-26-16-14(19(20,21)22)17(28-10-11-6-4-3-5-7-11)24-15(23-16)12-8-9-13(29-12)18(25)27-2/h3-9H,10H2,1-2H3
InChIKeyLFELMYGMXLMIOE-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.60
Rot. Bonds6

About methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate

methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate (PubChem CID 178173704) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate
PubChem CID178173704
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Namemethyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(OC)c(C(F)(F)F)c(OCc3ccccc3)n2)s1
InChIInChI=1S/C19H15F3N2O4S/c1-26-16-14(19(20,21)22)17(28-10-11-6-4-3-5-7-11)24-15(23-16)12-8-9-13(29-12)18(25)27-2/h3-9H,10H2,1-2H3
InChIKeyLFELMYGMXLMIOE-UHFFFAOYSA-N
XLogP4.60
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 6-phenylmethoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 118023691
4-methoxy-6-phenylmethoxy-2-pyrimidin-5-yl-5-(trifluoromethyl)pyrimidine
CID 178173674
methyl 5-[6-(phenylmethoxymethyl)-2-pyridinyl]thiophene-2-carboxylate
CID 58657287
methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylate
CID 14871952
methyl 5-(5-phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-carboxylate
CID 14871953
methyl 2-[4-methoxy-6-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]pyridine-4-carboxylate
CID 162358687
benzyl 2-oxo-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]acetate
CID 146293267
methyl 5-phenyl-3-phenylmethoxythiophene-2-carboxylate
CID 14154188
4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775384
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
3-phenylmethoxy-4-(trifluoromethyl)-1H-indazole-5-carboxylic acid
CID 141006598
methyl 5-(1-benzothiophen-2-yl)thiophene-2-carboxylate
CID 3265084

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate (CID 178173704) is methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2nc(OC)c(C(F)(F)F)c(OCc3ccccc3)n2)s1.
What is the InChIKey of methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate?
The InChIKey is LFELMYGMXLMIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-26-16-14(19(20,21)22)17(28-10-11-6-4-3-5-7-11)24-15(23-16)12-8-9-13(29-12)18(25)27-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate?
methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate has a molecular weight of 424.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-methoxy-6-phenylmethoxy-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 178173704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).