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

C21H25FN6 — CID 112950013

IUPAC3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(NCc3ccc(F)cc3)n2)c(C)c1
InChIInChI=1S/C21H25FN6/c1-4-28(5-2)18-10-11-19(15(3)12-18)25-21-26-20(14-24-27-21)23-13-16-6-8-17(22)9-7-16/h6-12,14H,4-5,13H2,1-3H3,(H2,23,25,26,27)
InChIKeyJFUSCZNGYNESEY-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.52
Rot. Bonds8

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

3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112950013) has the molecular formula C21H25FN6 and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112950013
Molecular FormulaC21H25FN6
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(NCc3ccc(F)cc3)n2)c(C)c1
InChIInChI=1S/C21H25FN6/c1-4-28(5-2)18-10-11-19(15(3)12-18)25-21-26-20(14-24-27-21)23-13-16-6-8-17(22)9-7-16/h6-12,14H,4-5,13H2,1-3H3,(H2,23,25,26,27)
InChIKeyJFUSCZNGYNESEY-UHFFFAOYSA-N
XLogP4.52
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.52
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

5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948862
3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine
CID 112947851
3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943468
5-N-[4-(diethylamino)-2-methylphenyl]-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967184
3-N-(4-chloro-2-methylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948630
5-N-benzyl-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947589
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963087
3-N-[4-(diethylamino)-2-methylphenyl]-5-N,5-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960914
3-N-(3-chloro-4-methylphenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949950
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890511
5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938520
3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949944

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112950013) is 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is CCN(CC)c1ccc(Nc2nncc(NCc3ccc(F)cc3)n2)c(C)c1.
What is the InChIKey of 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is JFUSCZNGYNESEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6/c1-4-28(5-2)18-10-11-19(15(3)12-18)25-21-26-20(14-24-27-21)23-13-16-6-8-17(22)9-7-16/h6-12,14H,4-5,13H2,1-3H3,(H2,23,25,26,27).
What are the key properties of 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 380.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).