2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid

C17H14F6N2O5 — CID 10388514

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid
SMILESCOC(Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ncc(C(=O)O)c1=O)OC
InChIInChI=1S/C17H14F6N2O5/c1-29-12(30-2)7-25-13(24-6-11(14(25)26)15(27)28)8-3-9(16(18,19)20)5-10(4-8)17(21,22)23/h3-6,12H,7H2,1-2H3,(H,27,28)
InChIKeyLPBYCQBJNQIGFE-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.27
Rot. Bonds6

About 2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid

2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid (PubChem CID 10388514) has the molecular formula C17H14F6N2O5 and a molecular weight of 440.30 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid
PubChem CID10388514
Molecular FormulaC17H14F6N2O5
Molecular Weight440.30 g/mol
Exact Mass440.08
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid
SMILESCOC(Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ncc(C(=O)O)c1=O)OC
InChIInChI=1S/C17H14F6N2O5/c1-29-12(30-2)7-25-13(24-6-11(14(25)26)15(27)28)8-3-9(16(18,19)20)5-10(4-8)17(21,22)23/h3-6,12H,7H2,1-2H3,(H,27,28)
InChIKeyLPBYCQBJNQIGFE-UHFFFAOYSA-N
XLogP3.27
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid (CID 10388514) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid is COC(Cn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ncc(C(=O)O)c1=O)OC.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid?
The InChIKey is LPBYCQBJNQIGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O5/c1-29-12(30-2)7-25-13(24-6-11(14(25)26)15(27)28)8-3-9(16(18,19)20)5-10(4-8)17(21,22)23/h3-6,12H,7H2,1-2H3,(H,27,28).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid?
2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid has a molecular weight of 440.30 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1-(2,2-dimethoxyethyl)-6-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 10388514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).