2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid

C8H7F3N2O4 — CID 134104390

IUPAC2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C8H7F3N2O4/c1-12-4(8(9,10)11)2-5(14)13(7(12)17)3-6(15)16/h2H,3H2,1H3,(H,15,16)
InChIKeyLAXRRLCOKOSBEI-UHFFFAOYSA-N
MW252.15 g/mol
LogP-0.35
Rot. Bonds2

About 2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid

2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid (PubChem CID 134104390) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid
PubChem CID134104390
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C8H7F3N2O4/c1-12-4(8(9,10)11)2-5(14)13(7(12)17)3-6(15)16/h2H,3H2,1H3,(H,15,16)
InChIKeyLAXRRLCOKOSBEI-UHFFFAOYSA-N
XLogP-0.35
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-Dioxo-3-(2,2,2-trifluoroethyl)pyrimidine-4-carboxylic acid
CID 67215233
Methyl 2-[3-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-1-yl]acetate
CID 137454045
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257885
2-(3-Ethyl-2,6-dioxopyrimidin-1-yl)-2-fluoroacetic acid
CID 81296390
2-(3,6-Dimethyl-2,4-dioxopyrimidin-1-yl)acetic acid
CID 25420487
2-(3-Cyclopropyl-4-methyl-2,6-dioxopyrimidin-1-yl)acetic acid
CID 83891560

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid (CID 134104390) is 2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid is Cn1c(C(F)(F)F)cc(=O)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
The InChIKey is LAXRRLCOKOSBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O4/c1-12-4(8(9,10)11)2-5(14)13(7(12)17)3-6(15)16/h2H,3H2,1H3,(H,15,16).
What are the key properties of 2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid?
2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid has a molecular weight of 252.15 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 134104390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).