5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine

C11H9N3O2 — CID 122200432

IUPAC5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
SMILESNc1ncc(-c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C11H9N3O2/c12-11-13-4-8(5-14-11)7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2,(H2,12,13,14)
InChIKeyYHTFIRPGUWEIKI-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.45
Rot. Bonds1

About 5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine

5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine (PubChem CID 122200432) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
PubChem CID122200432
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
SMILESNc1ncc(-c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C11H9N3O2/c12-11-13-4-8(5-14-11)7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2,(H2,12,13,14)
InChIKeyYHTFIRPGUWEIKI-UHFFFAOYSA-N
XLogP1.45
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine (CID 122200432) is 5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine is Nc1ncc(-c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine?
The InChIKey is YHTFIRPGUWEIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c12-11-13-4-8(5-14-11)7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2,(H2,12,13,14).
What are the key properties of 5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine?
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine has a molecular weight of 215.21 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 122200432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).