6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine

C17H23ClN6 — CID 751845

IUPAC6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1c(Cl)cccc1Nc1nc(N)nc(CN2CCCCCC2)n1
InChIInChI=1S/C17H23ClN6/c1-12-13(18)7-6-8-14(12)20-17-22-15(21-16(19)23-17)11-24-9-4-2-3-5-10-24/h6-8H,2-5,9-11H2,1H3,(H3,19,20,21,22,23)
InChIKeyKRBFPDJJGKQQAD-UHFFFAOYSA-N
MW346.87 g/mol
LogP3.54
Rot. Bonds4

About 6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine

6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 751845) has the molecular formula C17H23ClN6 and a molecular weight of 346.87 g/mol. Its IUPAC name is 6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID751845
Molecular FormulaC17H23ClN6
Molecular Weight346.87 g/mol
Exact Mass346.17
IUPAC Name6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1c(Cl)cccc1Nc1nc(N)nc(CN2CCCCCC2)n1
InChIInChI=1S/C17H23ClN6/c1-12-13(18)7-6-8-14(12)20-17-22-15(21-16(19)23-17)11-24-9-4-2-3-5-10-24/h6-8H,2-5,9-11H2,1H3,(H3,19,20,21,22,23)
InChIKeyKRBFPDJJGKQQAD-UHFFFAOYSA-N
XLogP3.54
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.87
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 751845) is 6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KRBFPDJJGKQQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6/c1-12-13(18)7-6-8-14(12)20-17-22-15(21-16(19)23-17)11-24-9-4-2-3-5-10-24/h6-8H,2-5,9-11H2,1H3,(H3,19,20,21,22,23).
What are the key properties of 6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 346.87 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylmethyl)-2-N-(3-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 751845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).