6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine

C13H23ClN6O — CID 123590747

IUPAC6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine
SMILESCCOCCN1C(C)CN(c2nnc(Cl)c(N)n2)CC1C
InChIInChI=1S/C13H23ClN6O/c1-4-21-6-5-20-9(2)7-19(8-10(20)3)13-16-12(15)11(14)17-18-13/h9-10H,4-8H2,1-3H3,(H2,15,16,18)
InChIKeyQRPXEPFZAHFMNP-UHFFFAOYSA-N
MW314.82 g/mol
LogP1.04
Rot. Bonds5

About 6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine

6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine (PubChem CID 123590747) has the molecular formula C13H23ClN6O and a molecular weight of 314.82 g/mol. Its IUPAC name is 6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine
PubChem CID123590747
Molecular FormulaC13H23ClN6O
Molecular Weight314.82 g/mol
Exact Mass314.16
IUPAC Name6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine
SMILESCCOCCN1C(C)CN(c2nnc(Cl)c(N)n2)CC1C
InChIInChI=1S/C13H23ClN6O/c1-4-21-6-5-20-9(2)7-19(8-10(20)3)13-16-12(15)11(14)17-18-13/h9-10H,4-8H2,1-3H3,(H2,15,16,18)
InChIKeyQRPXEPFZAHFMNP-UHFFFAOYSA-N
XLogP1.04
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine 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 6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine?
The IUPAC name of 6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine (CID 123590747) is 6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine?
The canonical SMILES for 6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine is CCOCCN1C(C)CN(c2nnc(Cl)c(N)n2)CC1C.
What is the InChIKey of 6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine?
The InChIKey is QRPXEPFZAHFMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN6O/c1-4-21-6-5-20-9(2)7-19(8-10(20)3)13-16-12(15)11(14)17-18-13/h9-10H,4-8H2,1-3H3,(H2,15,16,18).
What are the key properties of 6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine?
6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine has a molecular weight of 314.82 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-(2-ethoxyethyl)-3,5-dimethylpiperazin-1-yl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 123590747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).