[6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine

C13H13N3O2 — CID 116857624

IUPAC[6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine
SMILESCc1nc(CN)cc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H13N3O2/c1-8-15-10(6-14)5-11(16-8)9-2-3-12-13(4-9)18-7-17-12/h2-5H,6-7,14H2,1H3
InChIKeyAICGHFLVSCRACA-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.64
Rot. Bonds2

About [6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine

[6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine (PubChem CID 116857624) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine
PubChem CID116857624
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name[6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine
SMILESCc1nc(CN)cc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H13N3O2/c1-8-15-10(6-14)5-11(16-8)9-2-3-12-13(4-9)18-7-17-12/h2-5H,6-7,14H2,1H3
InChIKeyAICGHFLVSCRACA-UHFFFAOYSA-N
XLogP1.64
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine with MolForge

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Related Compounds

[2-methyl-6-(6-methyl-1,3-benzodioxol-5-yl)pyrimidin-4-yl]methanamine
CID 116857676
[2-methyl-6-(3-methylphenyl)pyrimidin-4-yl]methanamine
CID 121206796
[6-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanamine
CID 68758964
[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221
[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 39197619
3-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pentan-3-amine
CID 61336491
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine
CID 62651876
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
CID 154597141
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidin-2-yl]ethanamine
CID 95474302
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,3,5-triazin-2-yl]methanamine
CID 96668348
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine
CID 116903863

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine (CID 116857624) is [6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine is Cc1nc(CN)cc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine?
The InChIKey is AICGHFLVSCRACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-15-10(6-14)5-11(16-8)9-2-3-12-13(4-9)18-7-17-12/h2-5H,6-7,14H2,1H3.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine?
[6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine has a molecular weight of 243.27 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine is sourced from PubChem (CID 116857624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).