1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid

C16H15F3N2O5 — CID 10090640

IUPAC1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
SMILESCOC(Cn1c(-c2ccc(C(F)(F)F)cc2)ncc(C(=O)O)c1=O)OC
InChIInChI=1S/C16H15F3N2O5/c1-25-12(26-2)8-21-13(20-7-11(14(21)22)15(23)24)9-3-5-10(6-4-9)16(17,18)19/h3-7,12H,8H2,1-2H3,(H,23,24)
InChIKeyWEDBJFDSNAOCSI-UHFFFAOYSA-N
MW372.30 g/mol
LogP2.25
Rot. Bonds6

About 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid

1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 10090640) has the molecular formula C16H15F3N2O5 and a molecular weight of 372.30 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
PubChem CID10090640
Molecular FormulaC16H15F3N2O5
Molecular Weight372.30 g/mol
Exact Mass372.09
IUPAC Name1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
SMILESCOC(Cn1c(-c2ccc(C(F)(F)F)cc2)ncc(C(=O)O)c1=O)OC
InChIInChI=1S/C16H15F3N2O5/c1-25-12(26-2)8-21-13(20-7-11(14(21)22)15(23)24)9-3-5-10(6-4-9)16(17,18)19/h3-7,12H,8H2,1-2H3,(H,23,24)
InChIKeyWEDBJFDSNAOCSI-UHFFFAOYSA-N
XLogP2.25
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.25
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 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid (CID 10090640) is 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid is COC(Cn1c(-c2ccc(C(F)(F)F)cc2)ncc(C(=O)O)c1=O)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is WEDBJFDSNAOCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O5/c1-25-12(26-2)8-21-13(20-7-11(14(21)22)15(23)24)9-3-5-10(6-4-9)16(17,18)19/h3-7,12H,8H2,1-2H3,(H,23,24).
What are the key properties of 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid?
1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 372.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 10090640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).