6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine

C23H26ClN7O2 — CID 665948

IUPAC6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1Cl
InChIInChI=1S/C23H26ClN7O2/c1-15-2-4-17(11-18(15)24)26-23-28-21(27-22(25)29-23)13-31-8-6-30(7-9-31)12-16-3-5-19-20(10-16)33-14-32-19/h2-5,10-11H,6-9,12-14H2,1H3,(H3,25,26,27,28,29)
InChIKeyGCAQITKQIFCUJH-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.21
Rot. Bonds6

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

6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 665948) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID665948
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1Cl
InChIInChI=1S/C23H26ClN7O2/c1-15-2-4-17(11-18(15)24)26-23-28-21(27-22(25)29-23)13-31-8-6-30(7-9-31)12-16-3-5-19-20(10-16)33-14-32-19/h2-5,10-11H,6-9,12-14H2,1H3,(H3,25,26,27,28,29)
InChIKeyGCAQITKQIFCUJH-UHFFFAOYSA-N
XLogP3.21
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 666419
2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 665892
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N-phenylpyrimidine-2,4-diamine
CID 117079335
2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 667134
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966583
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dichloro-2-pyridinyl)piperazine
CID 17405853
N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108516309
N-(1,3-benzodioxol-5-yl)-6-[(3,4-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960565
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-chloro-1,3-benzothiazole
CID 90601908
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-N,4-N-diethyl-2-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 117090641

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 665948) is 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1Cl.
What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GCAQITKQIFCUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-15-2-4-17(11-18(15)24)26-23-28-21(27-22(25)29-23)13-31-8-6-30(7-9-31)12-16-3-5-19-20(10-16)33-14-32-19/h2-5,10-11H,6-9,12-14H2,1H3,(H3,25,26,27,28,29).
What are the key properties of 6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 467.96 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 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]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 665948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).