5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine

C18H15N3O2 — CID 3232595

IUPAC5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine
SMILESc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15N3O2/c1-2-4-13(5-3-1)9-20-18-15(10-19-11-21-18)14-6-7-16-17(8-14)23-12-22-16/h1-8,10-11H,9,12H2,(H,19,20,21)
InChIKeyRGPAABISIBRZHT-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.48
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine

5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine (PubChem CID 3232595) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine
PubChem CID3232595
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine
SMILESc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15N3O2/c1-2-4-13(5-3-1)9-20-18-15(10-19-11-21-18)14-6-7-16-17(8-14)23-12-22-16/h1-8,10-11H,9,12H2,(H,19,20,21)
InChIKeyRGPAABISIBRZHT-UHFFFAOYSA-N
XLogP3.48
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.48
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)-N-benzylpyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine (CID 3232595) is 5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine is c1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine?
The InChIKey is RGPAABISIBRZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-2-4-13(5-3-1)9-20-18-15(10-19-11-21-18)14-6-7-16-17(8-14)23-12-22-16/h1-8,10-11H,9,12H2,(H,19,20,21).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine?
5-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine has a molecular weight of 305.34 g/mol, XLogP of 3.48, 4 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)-N-benzylpyrimidin-4-amine is sourced from PubChem (CID 3232595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).