6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

C17H14N4O2 — CID 3233824

IUPAC6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESc1cncc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)c1
InChIInChI=1S/C17H14N4O2/c1-2-12(8-18-5-1)9-19-17-7-14(20-10-21-17)13-3-4-15-16(6-13)23-11-22-15/h1-8,10H,9,11H2,(H,19,20,21)
InChIKeyQBNWTWWPXGKOQM-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.88
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 3233824) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
PubChem CID3233824
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESc1cncc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)c1
InChIInChI=1S/C17H14N4O2/c1-2-12(8-18-5-1)9-19-17-7-14(20-10-21-17)13-3-4-15-16(6-13)23-11-22-15/h1-8,10H,9,11H2,(H,19,20,21)
InChIKeyQBNWTWWPXGKOQM-UHFFFAOYSA-N
XLogP2.88
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (CID 3233824) is 6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is c1cncc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is QBNWTWWPXGKOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-2-12(8-18-5-1)9-19-17-7-14(20-10-21-17)13-3-4-15-16(6-13)23-11-22-15/h1-8,10H,9,11H2,(H,19,20,21).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 306.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 3233824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).