5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine

C14H18F2N6 — CID 112945768

IUPAC5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1nncc(Nc2c(F)cccc2F)n1
InChIInChI=1S/C14H18F2N6/c1-22(2)8-4-7-17-14-20-12(9-18-21-14)19-13-10(15)5-3-6-11(13)16/h3,5-6,9H,4,7-8H2,1-2H3,(H2,17,19,20,21)
InChIKeyLBEOSZAKAWJPBQ-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.26
Rot. Bonds7

About 5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine

5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112945768) has the molecular formula C14H18F2N6 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
PubChem CID112945768
Molecular FormulaC14H18F2N6
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1nncc(Nc2c(F)cccc2F)n1
InChIInChI=1S/C14H18F2N6/c1-22(2)8-4-7-17-14-20-12(9-18-21-14)19-13-10(15)5-3-6-11(13)16/h3,5-6,9H,4,7-8H2,1-2H3,(H2,17,19,20,21)
InChIKeyLBEOSZAKAWJPBQ-UHFFFAOYSA-N
XLogP2.26
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.26
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

4-N-(2,6-difluorophenyl)-2-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887902
5-N-(2-tert-butylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945686
5-N-(2,6-difluorophenyl)-3-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112956097
5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945429
3-N-[3-(dimethylamino)propyl]-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112945648
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-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945729
5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945741
4-N-(2,6-difluorophenyl)-6-N-[3-(dimethylamino)propyl]-2-phenylpyrimidine-4,6-diamine
CID 112880917
5-N-[3-(dimethylamino)propyl]-3-N-(2,3-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945499
3-N-[2-(dimethylamino)ethyl]-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112944967
5-N-[3-(dimethylamino)propyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945423

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine (CID 112945768) is 5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is CN(C)CCCNc1nncc(Nc2c(F)cccc2F)n1.
What is the InChIKey of 5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is LBEOSZAKAWJPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N6/c1-22(2)8-4-7-17-14-20-12(9-18-21-14)19-13-10(15)5-3-6-11(13)16/h3,5-6,9H,4,7-8H2,1-2H3,(H2,17,19,20,21).
What are the key properties of 5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine?
5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 308.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).