2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid

C21H20Br2N4O7S2 — CID 126076422

IUPAC2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid
SMILESCn1c(O)c(C(c2cc(Br)c(OCC(=O)O)c(Br)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S
InChIInChI=1S/C21H20Br2N4O7S2/c1-24-16(30)13(17(31)25(2)20(24)35)12(14-18(32)26(3)21(36)27(4)19(14)33)8-5-9(22)15(10(23)6-8)34-7-11(28)29/h5-6,12,30,32H,7H2,1-4H3,(H,28,29)
InChIKeyKJPSBHZWVKHWMA-UHFFFAOYSA-N
MW664.35 g/mol
LogP2.80
Rot. Bonds6

About 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid

2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid (PubChem CID 126076422) has the molecular formula C21H20Br2N4O7S2 and a molecular weight of 664.35 g/mol. Its IUPAC name is 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid
PubChem CID126076422
Molecular FormulaC21H20Br2N4O7S2
Molecular Weight664.35 g/mol
Exact Mass661.91
IUPAC Name2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid
SMILESCn1c(O)c(C(c2cc(Br)c(OCC(=O)O)c(Br)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S
InChIInChI=1S/C21H20Br2N4O7S2/c1-24-16(30)13(17(31)25(2)20(24)35)12(14-18(32)26(3)21(36)27(4)19(14)33)8-5-9(22)15(10(23)6-8)34-7-11(28)29/h5-6,12,30,32H,7H2,1-4H3,(H,28,29)
InChIKeyKJPSBHZWVKHWMA-UHFFFAOYSA-N
XLogP2.80
TPSA140.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.35
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]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-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid?
The IUPAC name of 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid (CID 126076422) is 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid?
The canonical SMILES for 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid is Cn1c(O)c(C(c2cc(Br)c(OCC(=O)O)c(Br)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S.
What is the InChIKey of 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid?
The InChIKey is KJPSBHZWVKHWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N4O7S2/c1-24-16(30)13(17(31)25(2)20(24)35)12(14-18(32)26(3)21(36)27(4)19(14)33)8-5-9(22)15(10(23)6-8)34-7-11(28)29/h5-6,12,30,32H,7H2,1-4H3,(H,28,29).
What are the key properties of 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid?
2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid has a molecular weight of 664.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2,6-dibromophenoxy]acetic acid is sourced from PubChem (CID 126076422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).