(2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate

C12H10N4O4 — CID 18695258

IUPAC(2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate
SMILESNc1cc(OC(=O)c2ccc3c(c2)OCO3)nc(N)n1
InChIInChI=1S/C12H10N4O4/c13-9-4-10(16-12(14)15-9)20-11(17)6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H4,13,14,15,16)
InChIKeyHHMGVWUMWSHXOE-UHFFFAOYSA-N
MW274.24 g/mol
LogP0.59
Rot. Bonds2

About (2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate

(2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate (PubChem CID 18695258) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is (2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate
PubChem CID18695258
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name(2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate
SMILESNc1cc(OC(=O)c2ccc3c(c2)OCO3)nc(N)n1
InChIInChI=1S/C12H10N4O4/c13-9-4-10(16-12(14)15-9)20-11(17)6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H4,13,14,15,16)
InChIKeyHHMGVWUMWSHXOE-UHFFFAOYSA-N
XLogP0.59
TPSA122.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

pyridin-2-yl 1,3-benzodioxole-5-carboxylate
CID 35207859
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
(2,4-dimethylphenazin-1-yl) 1,3-benzodioxole-5-carboxylate
CID 123192443
(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate
CID 56528427
4-(1,3-benzodioxol-5-yloxy)-6-chloropyrimidin-2-amine
CID 47151279
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
CID 59303845
CID 59303845
(5-fluoro-6-oxo-1H-pyrimidin-2-yl) 1,3-benzodioxole-5-carboxylate
CID 70613363
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 18085406
5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate
CID 167442601

Frequently Asked Questions

What is the IUPAC name of (2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate (CID 18695258) is (2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate is Nc1cc(OC(=O)c2ccc3c(c2)OCO3)nc(N)n1.
What is the InChIKey of (2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate?
The InChIKey is HHMGVWUMWSHXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c13-9-4-10(16-12(14)15-9)20-11(17)6-1-2-7-8(3-6)19-5-18-7/h1-4H,5H2,(H4,13,14,15,16).
What are the key properties of (2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate?
(2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate has a molecular weight of 274.24 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diaminopyrimidin-4-yl) 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 18695258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).