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

C17H14N4O2 — CID 46926518

IUPAC4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
SMILESc1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H14N4O2/c1-2-12(9-18-6-1)10-20-17-19-7-5-14(21-17)13-3-4-15-16(8-13)23-11-22-15/h1-9H,10-11H2,(H,19,20,21)
InChIKeyPPALZSWDMRGSQV-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.88
Rot. Bonds4

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

4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine (PubChem CID 46926518) has the molecular formula C17H14N4O2 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
PubChem CID46926518
Molecular FormulaC17H14N4O2
Molecular Weight306.32 g/mol
Exact Mass306.11
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
SMILESc1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H14N4O2/c1-2-12(9-18-6-1)10-20-17-19-7-5-14(21-17)13-3-4-15-16(8-13)23-11-22-15/h1-9H,10-11H2,(H,19,20,21)
InChIKeyPPALZSWDMRGSQV-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 4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine (CID 46926518) is 4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine is c1cncc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine?
The InChIKey is PPALZSWDMRGSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-2-12(9-18-6-1)10-20-17-19-7-5-14(21-17)13-3-4-15-16(8-13)23-11-22-15/h1-9H,10-11H2,(H,19,20,21).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine?
4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-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 4-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 46926518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).