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

C14H18ClN5 — CID 3107866

IUPAC4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCNc1nc(Cl)nc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C14H18ClN5/c1-3-4-9-16-13-18-12(15)19-14(20-13)17-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyZVXCALIJKGGYDH-UHFFFAOYSA-N
MW291.79 g/mol
LogP3.79
Rot. Bonds6

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

4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 3107866) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID3107866
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCNc1nc(Cl)nc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C14H18ClN5/c1-3-4-9-16-13-18-12(15)19-14(20-13)17-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyZVXCALIJKGGYDH-UHFFFAOYSA-N
XLogP3.79
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 53.79
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 4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 3107866) is 4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is CCCCNc1nc(Cl)nc(Nc2ccc(C)cc2)n1.
What is the InChIKey of 4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ZVXCALIJKGGYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c1-3-4-9-16-13-18-12(15)19-14(20-13)17-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of 4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 291.79 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-chloro-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3107866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).