6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine

C29H32N8O2 — CID 44533372

IUPAC6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(CCNc2nc(NCCc3cnc[nH]3)nc(NCc3cccc4ccccc34)n2)cc1OC
InChIInChI=1S/C29H32N8O2/c1-38-25-11-10-20(16-26(25)39-2)12-14-31-27-35-28(32-15-13-23-18-30-19-34-23)37-29(36-27)33-17-22-8-5-7-21-6-3-4-9-24(21)22/h3-11,16,18-19H,12-15,17H2,1-2H3,(H,30,34)(H3,31,32,33,35,36,37)
InChIKeyZSWHUTXAMULWDK-UHFFFAOYSA-N
MW524.63 g/mol
LogP4.69
Rot. Bonds13

About 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 44533372) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID44533372
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc(CCNc2nc(NCCc3cnc[nH]3)nc(NCc3cccc4ccccc34)n2)cc1OC
InChIInChI=1S/C29H32N8O2/c1-38-25-11-10-20(16-26(25)39-2)12-14-31-27-35-28(32-15-13-23-18-30-19-34-23)37-29(36-27)33-17-22-8-5-7-21-6-3-4-9-24(21)22/h3-11,16,18-19H,12-15,17H2,1-2H3,(H,30,34)(H3,31,32,33,35,36,37)
InChIKeyZSWHUTXAMULWDK-UHFFFAOYSA-N
XLogP4.69
TPSA121.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

4-(2-Tert-Butyl-4-(6-Methoxynaphthalen-2-Yl)-3h-Imidazol-4-Yl)pyridin-2-Amine
CID 56928046
N-benzyl-8,9-dimethoxy-5,6-dihydroimidazo[5,1-a]isoquinolin-3-amine
CID 171129
4-[2-tert-butyl-4-(6-methoxy-2-naphthyl)-1H-imidazol-5-yl]pyridine
CID 9820123
5-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole
CID 10633117
1-(6,7-dimethoxy-2-naphthyl)-1-(1H-imidazol-4-yl)-2-methyl-1-propanol
CID 12039019
2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]-1H-indole
CID 134230238
2-(3,4-dimethoxyphenyl)-3-methyl-5-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-1H-indole
CID 134230273
4-[4-(6-methoxynaphthalen-2-yl)-1H-imidazol-5-yl]pyridine
CID 57341683
5-[(6,7-dimethoxy-1-methyl-3,4-dihydronaphthalen-2-yl)methyl]-1H-imidazole
CID 23644758
4-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 4713845
[4-(2,5-Diphenyl-3H-imidazol-4-yl)-pyrimidin-2-yl]-(4-methoxy-benzyl)-amine
CID 10526792
5-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole
CID 10728052

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine (CID 44533372) is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(CCNc2nc(NCCc3cnc[nH]3)nc(NCc3cccc4ccccc34)n2)cc1OC.
What is the InChIKey of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZSWHUTXAMULWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-38-25-11-10-20(16-26(25)39-2)12-14-31-27-35-28(32-15-13-23-18-30-19-34-23)37-29(36-27)33-17-22-8-5-7-21-6-3-4-9-24(21)22/h3-11,16,18-19H,12-15,17H2,1-2H3,(H,30,34)(H3,31,32,33,35,36,37).
What are the key properties of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine?
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 524.63 g/mol, XLogP of 4.69, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-(naphthalen-1-ylmethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 44533372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).