6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine

C17H22N4O2 — CID 112868249

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
SMILESCCC(C)Nc1cc(NCc2ccc3c(c2)OCO3)nc(C)n1
InChIInChI=1S/C17H22N4O2/c1-4-11(2)19-17-8-16(20-12(3)21-17)18-9-13-5-6-14-15(7-13)23-10-22-14/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyZBZDNVHWGFEASF-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.34
Rot. Bonds6

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine (PubChem CID 112868249) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
PubChem CID112868249
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
SMILESCCC(C)Nc1cc(NCc2ccc3c(c2)OCO3)nc(C)n1
InChIInChI=1S/C17H22N4O2/c1-4-11(2)19-17-8-16(20-12(3)21-17)18-9-13-5-6-14-15(7-13)23-10-22-14/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyZBZDNVHWGFEASF-UHFFFAOYSA-N
XLogP3.34
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
4-N-butan-2-yl-2-methyl-6-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112868253
4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193235
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylpyrimidin-4-amine
CID 47156644
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112873104
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(3-chlorophenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112873047
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112872173
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912254
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370519
1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193555
2-N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916618

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine (CID 112868249) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine is CCC(C)Nc1cc(NCc2ccc3c(c2)OCO3)nc(C)n1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine?
The InChIKey is ZBZDNVHWGFEASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-11(2)19-17-8-16(20-12(3)21-17)18-9-13-5-6-14-15(7-13)23-10-22-14/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine has a molecular weight of 314.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112868249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).