2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine

C18H37N9 — CID 10742618

IUPAC2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine
SMILESCCCCNc1nc(NCCCCCCN=C(N)N)nc(N(CC)CC)n1
InChIInChI=1S/C18H37N9/c1-4-7-12-22-16-24-17(26-18(25-16)27(5-2)6-3)23-14-11-9-8-10-13-21-15(19)20/h4-14H2,1-3H3,(H4,19,20,21)(H2,22,23,24,25,26)
InChIKeyKDMJQMQYUJKAJN-UHFFFAOYSA-N
MW379.56 g/mol
LogP2.18
Rot. Bonds15

About 2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine

2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine (PubChem CID 10742618) has the molecular formula C18H37N9 and a molecular weight of 379.56 g/mol. Its IUPAC name is 2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine.

Molecular Properties

Compound Name2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine
PubChem CID10742618
Molecular FormulaC18H37N9
Molecular Weight379.56 g/mol
Exact Mass379.32
IUPAC Name2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine
SMILESCCCCNc1nc(NCCCCCCN=C(N)N)nc(N(CC)CC)n1
InChIInChI=1S/C18H37N9/c1-4-7-12-22-16-24-17(26-18(25-16)27(5-2)6-3)23-14-11-9-8-10-13-21-15(19)20/h4-14H2,1-3H3,(H4,19,20,21)(H2,22,23,24,25,26)
InChIKeyKDMJQMQYUJKAJN-UHFFFAOYSA-N
XLogP2.18
TPSA130.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.56
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
The IUPAC name of 2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine (CID 10742618) is 2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine.
What is the SMILES notation for 2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
The canonical SMILES for 2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine is CCCCNc1nc(NCCCCCCN=C(N)N)nc(N(CC)CC)n1.
What is the InChIKey of 2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
The InChIKey is KDMJQMQYUJKAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N9/c1-4-7-12-22-16-24-17(26-18(25-16)27(5-2)6-3)23-14-11-9-8-10-13-21-15(19)20/h4-14H2,1-3H3,(H4,19,20,21)(H2,22,23,24,25,26).
What are the key properties of 2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine?
2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine has a molecular weight of 379.56 g/mol, XLogP of 2.18, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(butylamino)-6-(diethylamino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine is sourced from PubChem (CID 10742618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).