6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine

C16H20N4O2 — CID 112864267

IUPAC6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine
SMILESCCCCN(C)c1cc(Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C16H20N4O2/c1-3-4-7-20(2)16-9-15(17-10-18-16)19-12-5-6-13-14(8-12)22-11-21-13/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,17,18,19)
InChIKeyGGURKBMTLWCXJY-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.19
Rot. Bonds6

About 6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine

6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine (PubChem CID 112864267) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine
PubChem CID112864267
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine
SMILESCCCCN(C)c1cc(Nc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C16H20N4O2/c1-3-4-7-20(2)16-9-15(17-10-18-16)19-12-5-6-13-14(8-12)22-11-21-13/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,17,18,19)
InChIKeyGGURKBMTLWCXJY-UHFFFAOYSA-N
XLogP3.19
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-butyl-6-N-(4-tert-butylphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112864217
N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine
CID 60727029
4-N-butyl-6-N-(2,6-dichlorophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112864278
4-N-(1,3-benzodioxol-5-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112865548
4-N-butyl-6-N-(2-fluorophenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112864218
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
6-N-(2-bromo-4-methylphenyl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine
CID 112864264
2-N-butyl-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112925782
4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860541
4-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dipropylpyrimidine-2,4-diamine
CID 112901347
[6-[methyl(pentyl)amino]pyrimidin-4-yl]cyanamide
CID 115264736
2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide
CID 109263949

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine (CID 112864267) is 6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine is CCCCN(C)c1cc(Nc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine?
The InChIKey is GGURKBMTLWCXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-3-4-7-20(2)16-9-15(17-10-18-16)19-12-5-6-13-14(8-12)22-11-21-13/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,17,18,19).
What are the key properties of 6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine?
6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine has a molecular weight of 300.36 g/mol, XLogP of 3.19, 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-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112864267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).