2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid

C19H13BrF3N3O5S — CID 167495547

IUPAC2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Br)c(Oc3cccnc3SCC(=O)O)c2)c1=O
InChIInChI=1S/C19H13BrF3N3O5S/c1-25-14(19(21,22)23)8-15(27)26(18(25)30)10-4-5-11(20)13(7-10)31-12-3-2-6-24-17(12)32-9-16(28)29/h2-8H,9H2,1H3,(H,28,29)
InChIKeyPWJVBDRQVXKZIU-UHFFFAOYSA-N
MW532.29 g/mol
LogP3.68
Rot. Bonds6

About 2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid

2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 167495547) has the molecular formula C19H13BrF3N3O5S and a molecular weight of 532.29 g/mol. Its IUPAC name is 2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid
PubChem CID167495547
Molecular FormulaC19H13BrF3N3O5S
Molecular Weight532.29 g/mol
Exact Mass530.97
IUPAC Name2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Br)c(Oc3cccnc3SCC(=O)O)c2)c1=O
InChIInChI=1S/C19H13BrF3N3O5S/c1-25-14(19(21,22)23)8-15(27)26(18(25)30)10-4-5-11(20)13(7-10)31-12-3-2-6-24-17(12)32-9-16(28)29/h2-8H,9H2,1H3,(H,28,29)
InChIKeyPWJVBDRQVXKZIU-UHFFFAOYSA-N
XLogP3.68
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid (CID 167495547) is 2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc(Br)c(Oc3cccnc3SCC(=O)O)c2)c1=O.
What is the InChIKey of 2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is PWJVBDRQVXKZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O5S/c1-25-14(19(21,22)23)8-15(27)26(18(25)30)10-4-5-11(20)13(7-10)31-12-3-2-6-24-17(12)32-9-16(28)29/h2-8H,9H2,1H3,(H,28,29).
What are the key properties of 2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 532.29 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-bromo-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 167495547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).