2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid

C14H11F3N2O3 — CID 95916125

IUPAC2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid
SMILESCc1cc(=O)n(CC(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H11F3N2O3/c1-8-6-11(20)19(7-12(21)22)13(18-8)9-2-4-10(5-3-9)14(15,16)17/h2-6H,7H2,1H3,(H,21,22)
InChIKeyFUZLCGMVLNGYTA-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.32
Rot. Bonds3

About 2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid

2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid (PubChem CID 95916125) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid
PubChem CID95916125
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid
SMILESCc1cc(=O)n(CC(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H11F3N2O3/c1-8-6-11(20)19(7-12(21)22)13(18-8)9-2-4-10(5-3-9)14(15,16)17/h2-6H,7H2,1H3,(H,21,22)
InChIKeyFUZLCGMVLNGYTA-UHFFFAOYSA-N
XLogP2.32
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid (CID 95916125) is 2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid is Cc1cc(=O)n(CC(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid?
The InChIKey is FUZLCGMVLNGYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-8-6-11(20)19(7-12(21)22)13(18-8)9-2-4-10(5-3-9)14(15,16)17/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of 2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid?
2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid has a molecular weight of 312.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 95916125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).