6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine

C21H22N4O2 — CID 112872173

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-15-23-20(22-12-17-8-9-18-19(10-17)27-14-26-18)11-21(24-15)25(2)13-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,22,23,24)
InChIKeyIGFXCVVUBXLUOC-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.76
Rot. Bonds6

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine (PubChem CID 112872173) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine
PubChem CID112872173
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(N(C)Cc2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-15-23-20(22-12-17-8-9-18-19(10-17)27-14-26-18)11-21(24-15)25(2)13-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,22,23,24)
InChIKeyIGFXCVVUBXLUOC-UHFFFAOYSA-N
XLogP3.76
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-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
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-N,2-dimethylpyrimidin-4-amine
CID 133282362
4-N-benzyl-4-N,2-dimethyl-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112872175
N-(1,3-benzodioxol-5-yl)-6-[benzyl(methyl)amino]-2-methylpyrimidine-4-carboxamide
CID 109369426
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-butan-2-yl-2-methylpyrimidine-4,6-diamine
CID 112868249
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylpyrimidin-4-amine
CID 47156644
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112873104
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide
CID 42754047
4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193235
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-benzylpyrimidine-2,4-diamine
CID 112889574

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine (CID 112872173) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine is Cc1nc(NCc2ccc3c(c2)OCO3)cc(N(C)Cc2ccccc2)n1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine?
The InChIKey is IGFXCVVUBXLUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-23-20(22-12-17-8-9-18-19(10-17)27-14-26-18)11-21(24-15)25(2)13-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,22,23,24).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine has a molecular weight of 362.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 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-benzyl-4-N,2-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 112872173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).