methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C14H12N2O6 — CID 136882816

IUPACmethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2COc3ccccc3O2)[nH]c(=O)c1O
InChIInChI=1S/C14H12N2O6/c1-20-14(19)10-11(17)13(18)16-12(15-10)9-6-21-7-4-2-3-5-8(7)22-9/h2-5,9,17H,6H2,1H3,(H,15,16,18)
InChIKeyVAGCPZADFJGPDF-UHFFFAOYSA-N
MW304.26 g/mol
LogP0.77
Rot. Bonds2

About methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 136882816) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID136882816
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Namemethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2COc3ccccc3O2)[nH]c(=O)c1O
InChIInChI=1S/C14H12N2O6/c1-20-14(19)10-11(17)13(18)16-12(15-10)9-6-21-7-4-2-3-5-8(7)22-9/h2-5,9,17H,6H2,1H3,(H,15,16,18)
InChIKeyVAGCPZADFJGPDF-UHFFFAOYSA-N
XLogP0.77
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 99799761
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 99799766
6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione
CID 106475996
methyl 4-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 7158241
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-imidazol-5-yl]methanol
CID 65351596
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-benzimidazole
CID 60978794
8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine
CID 114402597
methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]pyridine-4-carboxylate
CID 167803822
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475236
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422699
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477522

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 136882816) is methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(C2COc3ccccc3O2)[nH]c(=O)c1O.
What is the InChIKey of methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is VAGCPZADFJGPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-20-14(19)10-11(17)13(18)16-12(15-10)9-6-21-7-4-2-3-5-8(7)22-9/h2-5,9,17H,6H2,1H3,(H,15,16,18).
What are the key properties of methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 304.26 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136882816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).