6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

C22H31N7O2 — CID 117090412

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NC2CC2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H31N7O2/c1-3-28(4-2)21-24-20(23-17-6-7-17)25-22(26-21)29-11-9-27(10-12-29)14-16-5-8-18-19(13-16)31-15-30-18/h5,8,13,17H,3-4,6-7,9-12,14-15H2,1-2H3,(H,23,24,25,26)
InChIKeyOGCRQWYYSUGYQQ-UHFFFAOYSA-N
MW425.54 g/mol
LogP2.34
Rot. Bonds8

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine (PubChem CID 117090412) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
PubChem CID117090412
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NC2CC2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C22H31N7O2/c1-3-28(4-2)21-24-20(23-17-6-7-17)25-22(26-21)29-11-9-27(10-12-29)14-16-5-8-18-19(13-16)31-15-30-18/h5,8,13,17H,3-4,6-7,9-12,14-15H2,1-2H3,(H,23,24,25,26)
InChIKeyOGCRQWYYSUGYQQ-UHFFFAOYSA-N
XLogP2.34
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine with MolForge

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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
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
4-[1,3-Benzodioxol-5-ylmethyl(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carbonitrile
CID 51347017
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-propylpyrimidin-4(3H)-one
CID 135400081
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
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
1-(1,3-Benzodioxol-5-yl(1-piperazinyl)methyl)piperazine
CID 258237
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
1,3,5-Triazine, 2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)-4-methoxy-, hydrochloride (1:1)
CID 210598

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine (CID 117090412) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(NC2CC2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is OGCRQWYYSUGYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-3-28(4-2)21-24-20(23-17-6-7-17)25-22(26-21)29-11-9-27(10-12-29)14-16-5-8-18-19(13-16)31-15-30-18/h5,8,13,17H,3-4,6-7,9-12,14-15H2,1-2H3,(H,23,24,25,26).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 425.54 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-N-cyclopropyl-4-N,4-N-diethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 117090412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).