4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine

C21H31N7O3 — CID 117093243

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCCN2CCOCC2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H31N7O3/c1-3-28(4-2)21-25-19(22-7-8-27-9-11-29-12-10-27)24-20(26-21)23-14-16-5-6-17-18(13-16)31-15-30-17/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyVLTCFJXRYMKGFG-UHFFFAOYSA-N
MW429.53 g/mol
LogP1.80
Rot. Bonds10

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 117093243) has the molecular formula C21H31N7O3 and a molecular weight of 429.53 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID117093243
Molecular FormulaC21H31N7O3
Molecular Weight429.53 g/mol
Exact Mass429.25
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)c1nc(NCCN2CCOCC2)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H31N7O3/c1-3-28(4-2)21-25-19(22-7-8-27-9-11-29-12-10-27)24-20(26-21)23-14-16-5-6-17-18(13-16)31-15-30-17/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyVLTCFJXRYMKGFG-UHFFFAOYSA-N
XLogP1.80
TPSA96.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine (CID 117093243) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine is CCN(CC)c1nc(NCCN2CCOCC2)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is VLTCFJXRYMKGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O3/c1-3-28(4-2)21-25-19(22-7-8-27-9-11-29-12-10-27)24-20(26-21)23-14-16-5-6-17-18(13-16)31-15-30-17/h5-6,13H,3-4,7-12,14-15H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 429.53 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N-diethyl-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 117093243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).