4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine

C17H23N5O2 — CID 22542640

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
SMILESCC(C)CCNc1ncnc(NCc2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C17H23N5O2/c1-11(2)5-6-19-16-15(18)17(22-9-21-16)20-8-12-3-4-13-14(7-12)24-10-23-13/h3-4,7,9,11H,5-6,8,10,18H2,1-2H3,(H2,19,20,21,22)
InChIKeyFCZGYQCULYNJFZ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.86
Rot. Bonds7

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine (PubChem CID 22542640) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
PubChem CID22542640
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
SMILESCC(C)CCNc1ncnc(NCc2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C17H23N5O2/c1-11(2)5-6-19-16-15(18)17(22-9-21-16)20-8-12-3-4-13-14(7-12)24-10-23-13/h3-4,7,9,11H,5-6,8,10,18H2,1-2H3,(H2,19,20,21,22)
InChIKeyFCZGYQCULYNJFZ-UHFFFAOYSA-N
XLogP2.86
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548
4-N-(1,3-benzodioxol-5-ylmethyl)-6-pyrazol-1-ylpyrimidine-4,5-diamine
CID 133365752
4-N-(1,3-benzodioxol-5-ylmethyl)-6-phenoxypyrimidine-4,5-diamine
CID 22542630
6-(azepan-1-yl)-4-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,5-diamine
CID 22542509
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22542555
4-N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-ylpyrimidine-4,5-diamine
CID 22542508
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23481038
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(3-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22542521
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-bromophenoxy)pyrimidine-4,5-diamine
CID 22542682
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22542570
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(2-ethylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22542524

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine (CID 22542640) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine is CC(C)CCNc1ncnc(NCc2ccc3c(c2)OCO3)c1N.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
The InChIKey is FCZGYQCULYNJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-11(2)5-6-19-16-15(18)17(22-9-21-16)20-8-12-3-4-13-14(7-12)24-10-23-13/h3-4,7,9,11H,5-6,8,10,18H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine has a molecular weight of 329.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22542640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).