5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine

C15H21FN6 — CID 112945429

IUPAC5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1cnnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C15H21FN6/c1-22(2)9-3-8-17-14-11-19-21-15(20-14)18-10-12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,20,21)
InChIKeyIVIJUHNJLHCMNJ-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.99
Rot. Bonds8

About 5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine

5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112945429) has the molecular formula C15H21FN6 and a molecular weight of 304.37 g/mol. Its IUPAC name is 5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112945429
Molecular FormulaC15H21FN6
Molecular Weight304.37 g/mol
Exact Mass304.18
IUPAC Name5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1cnnc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C15H21FN6/c1-22(2)9-3-8-17-14-11-19-21-15(20-14)18-10-12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,20,21)
InChIKeyIVIJUHNJLHCMNJ-UHFFFAOYSA-N
XLogP1.99
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.99
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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Related Compounds

6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis[(4-fluorophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 56646931
5-N-[2-(dimethylamino)ethyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112944719
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945434
5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938520
3-N-(2,4-difluorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945570
3-N-[3-(dimethylamino)propyl]-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112945648
5-N-[3-(dimethylamino)propyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945423
5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949865
5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950065
5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945768
5-N-[2-(dimethylamino)ethyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944731
5-N-butyl-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939909

Frequently Asked Questions

What is the IUPAC name of 5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112945429) is 5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is CN(C)CCCNc1cnnc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is IVIJUHNJLHCMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN6/c1-22(2)9-3-8-17-14-11-19-21-15(20-14)18-10-12-4-6-13(16)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H2,17,18,20,21).
What are the key properties of 5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 304.37 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).