6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine

C21H40ClN5 — CID 122498476

IUPAC6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine
SMILESCCCCCC(C)(CC)Nc1nc(Cl)nc(NC(C)(CC)CCCCC)n1
InChIInChI=1S/C21H40ClN5/c1-7-11-13-15-20(5,9-3)26-18-23-17(22)24-19(25-18)27-21(6,10-4)16-14-12-8-2/h7-16H2,1-6H3,(H2,23,24,25,26,27)
InChIKeyCBSLMLLMPHFKLD-UHFFFAOYSA-N
MW398.04 g/mol
LogP6.85
Rot. Bonds14

About 6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 122498476) has the molecular formula C21H40ClN5 and a molecular weight of 398.04 g/mol. Its IUPAC name is 6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine
PubChem CID122498476
Molecular FormulaC21H40ClN5
Molecular Weight398.04 g/mol
Exact Mass397.30
IUPAC Name6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine
SMILESCCCCCC(C)(CC)Nc1nc(Cl)nc(NC(C)(CC)CCCCC)n1
InChIInChI=1S/C21H40ClN5/c1-7-11-13-15-20(5,9-3)26-18-23-17(22)24-19(25-18)27-21(6,10-4)16-14-12-8-2/h7-16H2,1-6H3,(H2,23,24,25,26,27)
InChIKeyCBSLMLLMPHFKLD-UHFFFAOYSA-N
XLogP6.85
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.04
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine (CID 122498476) is 6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine is CCCCCC(C)(CC)Nc1nc(Cl)nc(NC(C)(CC)CCCCC)n1.
What is the InChIKey of 6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is CBSLMLLMPHFKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40ClN5/c1-7-11-13-15-20(5,9-3)26-18-23-17(22)24-19(25-18)27-21(6,10-4)16-14-12-8-2/h7-16H2,1-6H3,(H2,23,24,25,26,27).
What are the key properties of 6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 398.04 g/mol, XLogP of 6.85, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,4-N-bis(3-methyloctan-3-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 122498476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).