2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid

C13H10N2O4 — CID 82483287

IUPAC2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cc1nccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H10N2O4/c16-13(17)6-12-14-4-3-9(15-12)8-1-2-10-11(5-8)19-7-18-10/h1-5H,6-7H2,(H,16,17)
InChIKeyNFFKAJREBHLGJV-UHFFFAOYSA-N
MW258.23 g/mol
LogP1.50
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid

2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid (PubChem CID 82483287) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
PubChem CID82483287
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cc1nccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H10N2O4/c16-13(17)6-12-14-4-3-9(15-12)8-1-2-10-11(5-8)19-7-18-10/h1-5H,6-7H2,(H,16,17)
InChIKeyNFFKAJREBHLGJV-UHFFFAOYSA-N
XLogP1.50
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine
CID 116899243
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
4-(1,3-benzodioxol-5-yl)pyrimidine-2-carbaldehyde
CID 83918199
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
4-(1,3-benzodioxol-5-yl)-2-methoxypyrimidine
CID 116903746
2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
CID 116899794
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone
CID 150347593
3-(1,3-benzodioxol-5-yl)-4,7-phenanthroline
CID 71482313
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 9174003
1-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 118760201
2-[(1S)-5-[3-[[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]methylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]butanoic acid
CID 67018896

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid (CID 82483287) is 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid is O=C(O)Cc1nccc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid?
The InChIKey is NFFKAJREBHLGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-13(17)6-12-14-4-3-9(15-12)8-1-2-10-11(5-8)19-7-18-10/h1-5H,6-7H2,(H,16,17).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid?
2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid has a molecular weight of 258.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 82483287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).