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

C19H21FN6 — CID 112953468

IUPAC3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)c1ccc(Nc2nncc(NCCc3ccccc3F)n2)cc1
InChIInChI=1S/C19H21FN6/c1-26(2)16-9-7-15(8-10-16)23-19-24-18(13-22-25-19)21-12-11-14-5-3-4-6-17(14)20/h3-10,13H,11-12H2,1-2H3,(H2,21,23,24,25)
InChIKeyQPCFJLQRPITKFI-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.47
Rot. Bonds7

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

3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112953468) has the molecular formula C19H21FN6 and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112953468
Molecular FormulaC19H21FN6
Molecular Weight352.42 g/mol
Exact Mass352.18
IUPAC Name3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)c1ccc(Nc2nncc(NCCc3ccccc3F)n2)cc1
InChIInChI=1S/C19H21FN6/c1-26(2)16-9-7-15(8-10-16)23-19-24-18(13-22-25-19)21-12-11-14-5-3-4-6-17(14)20/h3-10,13H,11-12H2,1-2H3,(H2,21,23,24,25)
InChIKeyQPCFJLQRPITKFI-UHFFFAOYSA-N
XLogP3.47
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953432
3-N-(4-chlorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953437
3-N-(2,6-difluorophenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953498
3-N-[4-(dimethylamino)phenyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950843
3-N-tert-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953397
5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953428
3-N-(2-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953431
3-N-butyl-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940107
3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953977
3-N-[2-(2-fluorophenyl)ethyl]-5-N-[(2-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949549
5-N-[2-(2-methoxyphenyl)ethyl]-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953921
3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953383

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112953468) is 3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is CN(C)c1ccc(Nc2nncc(NCCc3ccccc3F)n2)cc1.
What is the InChIKey of 3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is QPCFJLQRPITKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6/c1-26(2)16-9-7-15(8-10-16)23-19-24-18(13-22-25-19)21-12-11-14-5-3-4-6-17(14)20/h3-10,13H,11-12H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 352.42 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).