1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid

C18H13F3N2O4 — CID 122505442

IUPAC1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2C
InChIInChI=1S/C18H13F3N2O4/c1-9-10(16(25)26)7-8-13-14(9)15(24)23(17(27)22(13)2)12-6-4-3-5-11(12)18(19,20)21/h3-8H,1-2H3,(H,25,26)
InChIKeyVPHAHPHSHQPIBW-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.71
Rot. Bonds2

About 1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid

1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid (PubChem CID 122505442) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid
PubChem CID122505442
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2C
InChIInChI=1S/C18H13F3N2O4/c1-9-10(16(25)26)7-8-13-14(9)15(24)23(17(27)22(13)2)12-6-4-3-5-11(12)18(19,20)21/h3-8H,1-2H3,(H,25,26)
InChIKeyVPHAHPHSHQPIBW-UHFFFAOYSA-N
XLogP2.71
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid?
The IUPAC name of 1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid (CID 122505442) is 1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid.
What is the SMILES notation for 1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid?
The canonical SMILES for 1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid is Cc1c(C(=O)O)ccc2c1c(=O)n(-c1ccccc1C(F)(F)F)c(=O)n2C.
What is the InChIKey of 1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid?
The InChIKey is VPHAHPHSHQPIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-9-10(16(25)26)7-8-13-14(9)15(24)23(17(27)22(13)2)12-6-4-3-5-11(12)18(19,20)21/h3-8H,1-2H3,(H,25,26).
What are the key properties of 1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid?
1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid has a molecular weight of 378.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2,4-dioxo-3-[2-(trifluoromethyl)phenyl]quinazoline-6-carboxylic acid is sourced from PubChem (CID 122505442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).