N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

C20H25N7O4 — CID 3135115

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESCN(N=Cc1ccc2c(c1)OCO2)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H25N7O4/c1-25(21-13-15-2-3-16-17(12-15)31-14-30-16)18-22-19(26-4-8-28-9-5-26)24-20(23-18)27-6-10-29-11-7-27/h2-3,12-13H,4-11,14H2,1H3
InChIKeyHCPGMEYSYAMBNF-UHFFFAOYSA-N
MW427.47 g/mol
LogP0.74
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 3135115) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID3135115
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESCN(N=Cc1ccc2c(c1)OCO2)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C20H25N7O4/c1-25(21-13-15-2-3-16-17(12-15)31-14-30-16)18-22-19(26-4-8-28-9-5-26)24-20(23-18)27-6-10-29-11-7-27/h2-3,12-13H,4-11,14H2,1H3
InChIKeyHCPGMEYSYAMBNF-UHFFFAOYSA-N
XLogP0.74
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 169448282
N-[(E)-(4-chlorophenyl)methylideneamino]-N-methyl-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 5339984
5-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]-2-methoxyphenol
CID 3810486
4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol
CID 3786990
4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol
CID 135644327
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-morpholin-4-ylphenyl)methanimine
CID 1276317
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-methylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580304
2-[4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 126210067
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912254
(E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
CID 6894202
4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]-2-methoxy-6-prop-2-enylphenol
CID 137117270
1-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylmethanimine
CID 714703

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (CID 3135115) is N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is CN(N=Cc1ccc2c(c1)OCO2)c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is HCPGMEYSYAMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O4/c1-25(21-13-15-2-3-16-17(12-15)31-14-30-16)18-22-19(26-4-8-28-9-5-26)24-20(23-18)27-6-10-29-11-7-27/h2-3,12-13H,4-11,14H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 427.47 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-N-methyl-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 3135115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).