methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate

C10H11F3N2O4 — CID 171895954

IUPACmethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
SMILESCOC(=O)CC(O)C(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H11F3N2O4/c1-19-7(17)2-6(16)8(18)5-3-14-9(15-4-5)10(11,12)13/h3-4,6,8,16,18H,2H2,1H3
InChIKeyNFIKJJQNTZBZAV-UHFFFAOYSA-N
MW280.20 g/mol
LogP0.45
Rot. Bonds4

About methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate

methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate (PubChem CID 171895954) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
PubChem CID171895954
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Namemethyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate
SMILESCOC(=O)CC(O)C(O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H11F3N2O4/c1-19-7(17)2-6(16)8(18)5-3-14-9(15-4-5)10(11,12)13/h3-4,6,8,16,18H,2H2,1H3
InChIKeyNFIKJJQNTZBZAV-UHFFFAOYSA-N
XLogP0.45
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3,4-dihydroxy-4-[6-(trifluoromethyl)-3-pyridinyl]butanoate
CID 171895993
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
methyl 3,4-dihydroxy-4-(2-oxo-1H-pyrimidin-5-yl)butanoate
CID 171896646
methyl 4-(6-hydrazinyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895400
methyl 4-(6-ethoxy-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895710
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
methyl 4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutanoate
CID 171895585
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
4-bromo-1-[2-(trifluoromethyl)pyrimidin-5-yl]butane-1,2-diol
CID 171892373
methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896734
(2S)-2-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyrazol-1-yl]propanoic acid
CID 171895966
methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895342

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate (CID 171895954) is methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate is COC(=O)CC(O)C(O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate?
The InChIKey is NFIKJJQNTZBZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c1-19-7(17)2-6(16)8(18)5-3-14-9(15-4-5)10(11,12)13/h3-4,6,8,16,18H,2H2,1H3.
What are the key properties of methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate?
methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate has a molecular weight of 280.20 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoate is sourced from PubChem (CID 171895954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).