2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid

C14H12N2O4S — CID 107555286

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Sc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H12N2O4S/c1-8-6-10(13(17)18)16-14(15-8)21-9-2-3-11-12(7-9)20-5-4-19-11/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyYVRGKMXHMXKOCN-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.41
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107555286) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid
PubChem CID107555286
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Sc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H12N2O4S/c1-8-6-10(13(17)18)16-14(15-8)21-9-2-3-11-12(7-9)20-5-4-19-11/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyYVRGKMXHMXKOCN-UHFFFAOYSA-N
XLogP2.41
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboximidamide
CID 107551904
6-methyl-2-phenylsulfanylpyrimidine-4-carboxylic acid
CID 107555102
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-2-carboxylic acid
CID 115478234
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide
CID 24677174
6-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrimidine-4-carboxylic acid
CID 107555192
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pyridazine-3-carboxylic acid
CID 115479664
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
5-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115478707
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)benzoic acid
CID 115936010
S-(2,3-dihydro-1,4-benzodioxin-6-yl) ethanethioate
CID 117034091
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyridine-3-carboximidamide
CID 115478457
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
CID 114769914

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid (CID 107555286) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(Sc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is YVRGKMXHMXKOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-8-6-10(13(17)18)16-14(15-8)21-9-2-3-11-12(7-9)20-5-4-19-11/h2-3,6-7H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 304.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).