6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine

C14H20ClN5O — CID 3124820

IUPAC6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCNc1nc(Cl)nc(NCc2ccco2)n1
InChIInChI=1S/C14H20ClN5O/c1-2-3-4-5-8-16-13-18-12(15)19-14(20-13)17-10-11-7-6-9-21-11/h6-7,9H,2-5,8,10H2,1H3,(H2,16,17,18,19,20)
InChIKeyHGPNXPGVEKZEAL-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.72
Rot. Bonds9

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

6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine (PubChem CID 3124820) has the molecular formula C14H20ClN5O and a molecular weight of 309.80 g/mol. Its IUPAC name is 6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine
PubChem CID3124820
Molecular FormulaC14H20ClN5O
Molecular Weight309.80 g/mol
Exact Mass309.14
IUPAC Name6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCNc1nc(Cl)nc(NCc2ccco2)n1
InChIInChI=1S/C14H20ClN5O/c1-2-3-4-5-8-16-13-18-12(15)19-14(20-13)17-10-11-7-6-9-21-11/h6-7,9H,2-5,8,10H2,1H3,(H2,16,17,18,19,20)
InChIKeyHGPNXPGVEKZEAL-UHFFFAOYSA-N
XLogP3.72
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine (CID 3124820) is 6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine is CCCCCCNc1nc(Cl)nc(NCc2ccco2)n1.
What is the InChIKey of 6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine?
The InChIKey is HGPNXPGVEKZEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O/c1-2-3-4-5-8-16-13-18-12(15)19-14(20-13)17-10-11-7-6-9-21-11/h6-7,9H,2-5,8,10H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine has a molecular weight of 309.80 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(furan-2-ylmethyl)-4-N-hexyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3124820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).