2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine

C24H29N7O4 — CID 56647177

IUPAC2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(NCc2ccc3c(c2)OCO3)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H29N7O4/c1-31(2)9-3-8-25-22-28-23(26-12-16-4-6-18-20(10-16)34-14-32-18)30-24(29-22)27-13-17-5-7-19-21(11-17)35-15-33-19/h4-7,10-11H,3,8-9,12-15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyGFCNYOGZIWLIOS-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.92
Rot. Bonds11

About 2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine

2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 56647177) has the molecular formula C24H29N7O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID56647177
Molecular FormulaC24H29N7O4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
SMILESCN(C)CCCNc1nc(NCc2ccc3c(c2)OCO3)nc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C24H29N7O4/c1-31(2)9-3-8-25-22-28-23(26-12-16-4-6-18-20(10-16)34-14-32-18)30-24(29-22)27-13-17-5-7-19-21(11-17)35-15-33-19/h4-7,10-11H,3,8-9,12-15H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyGFCNYOGZIWLIOS-UHFFFAOYSA-N
XLogP2.92
TPSA114.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[5-(1,3-Benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677478
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 975498
4-(2-{4-[(3-Benzo[1,3]dioxol-5-yl-propyl)-methyl-amino]-6-piperazin-1-yl-[1,3,5]triazin-2-ylamino}-ethyl)-phenol
CID 10983822
1-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-3-(4-methoxy-benzyl)-urea
CID 44397120
1-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-3-(3-methoxy-benzyl)-urea
CID 44397278
2-N-(1-adamantyl)-4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(diethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 25153367
4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
CID 118986948
1,3-Benzodioxole-5-carbaldehyde [4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazone
CID 9671769
1-(1,3-Benzodioxol-5-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 285713
N-Cyclohexyl-N'-(3,3,5]triazine-2,4,6-triamine
CID 405307
s-Triazine, 2-(4-piperonyl-1-piperazinyl)-, dihydrochloride
CID 210541
s-Triazine, 2,4-dimethoxy-6-(4-piperonyl-1-piperazinyl)-, monohydrochloride
CID 210543

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine (CID 56647177) is 2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine is CN(C)CCCNc1nc(NCc2ccc3c(c2)OCO3)nc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is GFCNYOGZIWLIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4/c1-31(2)9-3-8-25-22-28-23(26-12-16-4-6-18-20(10-16)34-14-32-18)30-24(29-22)27-13-17-5-7-19-21(11-17)35-15-33-19/h4-7,10-11H,3,8-9,12-15H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of 2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine?
2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 479.54 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 56647177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).