1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

C21H29BrClN5O2 — CID 44522928

IUPAC1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCCCCOc1ccc(Cl)c2ccccc12
InChIInChI=1S/C21H28ClN5O2.BrH/c1-21(2)26-19(23)25-20(24)27(21)29-14-8-4-3-7-13-28-18-12-11-17(22)15-9-5-6-10-16(15)18;/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3,(H4,23,24,25,26);1H
InChIKeyPTUUAHJDXVSYHB-UHFFFAOYSA-N
MW498.85 g/mol
LogP4.62
Rot. Bonds9

About 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 44522928) has the molecular formula C21H29BrClN5O2 and a molecular weight of 498.85 g/mol. Its IUPAC name is 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID44522928
Molecular FormulaC21H29BrClN5O2
Molecular Weight498.85 g/mol
Exact Mass497.12
IUPAC Name1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCCCCOc1ccc(Cl)c2ccccc12
InChIInChI=1S/C21H28ClN5O2.BrH/c1-21(2)26-19(23)25-20(24)27(21)29-14-8-4-3-7-13-28-18-12-11-17(22)15-9-5-6-10-16(15)18;/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3,(H4,23,24,25,26);1H
InChIKeyPTUUAHJDXVSYHB-UHFFFAOYSA-N
XLogP4.62
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.85
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 44522928) is 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CC1(C)N=C(N)N=C(N)N1OCCCCCCOc1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is PTUUAHJDXVSYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2.BrH/c1-21(2)26-19(23)25-20(24)27(21)29-14-8-4-3-7-13-28-18-12-11-17(22)15-9-5-6-10-16(15)18;/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3,(H4,23,24,25,26);1H.
What are the key properties of 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 498.85 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 44522928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).