6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine

C13H14N4O3 — CID 80860215

IUPAC6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(OCc2ccc3c(c2)OCO3)nc(N)n1
InChIInChI=1S/C13H14N4O3/c1-15-11-5-12(17-13(14)16-11)18-6-8-2-3-9-10(4-8)20-7-19-9/h2-5H,6-7H2,1H3,(H3,14,15,16,17)
InChIKeyPWBOVSVVYSCKJF-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.41
Rot. Bonds4

About 6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine

6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80860215) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine
PubChem CID80860215
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1cc(OCc2ccc3c(c2)OCO3)nc(N)n1
InChIInChI=1S/C13H14N4O3/c1-15-11-5-12(17-13(14)16-11)18-6-8-2-3-9-10(4-8)20-7-19-9/h2-5H,6-7H2,1H3,(H3,14,15,16,17)
InChIKeyPWBOVSVVYSCKJF-UHFFFAOYSA-N
XLogP1.41
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,3-benzodioxol-5-ylmethoxy)-N-methylpyrazin-2-amine
CID 80859608
2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide
CID 114768074
[6-(1,3-benzodioxol-5-ylmethoxy)pyrazin-2-yl]methanamine
CID 66450197
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine
CID 80944491
4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 95922877
6-[2-(dimethylamino)ethoxy]-4-N-methylpyrimidine-2,4-diamine
CID 46705525
4-(1,3-benzodioxol-5-ylmethoxy)pyridin-2-amine
CID 113368057
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine
CID 63021904
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-ethoxyphenyl)pyrimidine-2,4-diamine
CID 155200615
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
2-N-(1,3-benzodioxol-5-ylmethyl)-6-ethoxypyridine-2,5-diamine
CID 62906634

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine (CID 80860215) is 6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine is CNc1cc(OCc2ccc3c(c2)OCO3)nc(N)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is PWBOVSVVYSCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-15-11-5-12(17-13(14)16-11)18-6-8-2-3-9-10(4-8)20-7-19-9/h2-5H,6-7H2,1H3,(H3,14,15,16,17).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine?
6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 274.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethoxy)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80860215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).