ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate

C14H12N2O4 — CID 71285314

IUPACethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C14H12N2O4/c1-2-18-14(17)11-6-10(15-7-16-11)9-3-4-12-13(5-9)20-8-19-12/h3-7H,2,8H2,1H3
InChIKeyNNYJXAXCNIWJOC-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.05
Rot. Bonds3

About ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate

ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate (PubChem CID 71285314) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
PubChem CID71285314
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Nameethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C14H12N2O4/c1-2-18-14(17)11-6-10(15-7-16-11)9-3-4-12-13(5-9)20-8-19-12/h3-7H,2,8H2,1H3
InChIKeyNNYJXAXCNIWJOC-UHFFFAOYSA-N
XLogP2.05
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate
CID 136823046
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803
ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
CID 66010372
ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 50743685
3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
CID 2381073
ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 154495872
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate
CID 24987281
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4522614
N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide
CID 137152156

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate (CID 71285314) is ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate?
The InChIKey is NNYJXAXCNIWJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-2-18-14(17)11-6-10(15-7-16-11)9-3-4-12-13(5-9)20-8-19-12/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate?
ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate has a molecular weight of 272.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 71285314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).