2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

C17H14N4O2 — CID 3234998

IUPAC2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESc1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H14N4O2/c1-2-12(9-18-6-1)10-20-16-5-7-19-17(21-16)13-3-4-14-15(8-13)23-11-22-14/h1-9H,10-11H2,(H,19,20,21)
InChIKeyQNQZGEQPXVSUOZ-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.88
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 3234998) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
PubChem CID3234998
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESc1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H14N4O2/c1-2-12(9-18-6-1)10-20-16-5-7-19-17(21-16)13-3-4-14-15(8-13)23-11-22-14/h1-9H,10-11H2,(H,19,20,21)
InChIKeyQNQZGEQPXVSUOZ-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 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (CID 3234998) is 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is c1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is QNQZGEQPXVSUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-2-12(9-18-6-1)10-20-16-5-7-19-17(21-16)13-3-4-14-15(8-13)23-11-22-14/h1-9H,10-11H2,(H,19,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
2-(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 2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 3234998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).