2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine

C18H15N3O2 — CID 3233454

IUPAC2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine
SMILESc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H15N3O2/c1-2-4-13(5-3-1)11-20-17-8-9-19-18(21-17)14-6-7-15-16(10-14)23-12-22-15/h1-10H,11-12H2,(H,19,20,21)
InChIKeyHRDICTNVOLCIEV-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.48
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine

2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine (PubChem CID 3233454) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine
PubChem CID3233454
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine
SMILESc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H15N3O2/c1-2-4-13(5-3-1)11-20-17-8-9-19-18(21-17)14-6-7-15-16(10-14)23-12-22-15/h1-10H,11-12H2,(H,19,20,21)
InChIKeyHRDICTNVOLCIEV-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 2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine (CID 3233454) is 2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine is c1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine?
The InChIKey is HRDICTNVOLCIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-2-4-13(5-3-1)11-20-17-8-9-19-18(21-17)14-6-7-15-16(10-14)23-12-22-15/h1-10H,11-12H2,(H,19,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine?
2-(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 2-(1,3-benzodioxol-5-yl)-N-benzylpyrimidin-4-amine is sourced from PubChem (CID 3233454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).