6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

C21H24FN7 — CID 666635

IUPAC6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C21H24FN7/c1-15-3-2-4-17(13-15)24-21-26-19(25-20(23)27-21)14-28-9-11-29(12-10-28)18-7-5-16(22)6-8-18/h2-8,13H,9-12,14H2,1H3,(H3,23,24,25,26,27)
InChIKeyQODORGMQBDYQAY-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.97
Rot. Bonds5

About 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 666635) has the molecular formula C21H24FN7 and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID666635
Molecular FormulaC21H24FN7
Molecular Weight393.47 g/mol
Exact Mass393.21
IUPAC Name6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C21H24FN7/c1-15-3-2-4-17(13-15)24-21-26-19(25-20(23)27-21)14-28-9-11-29(12-10-28)18-7-5-16(22)6-8-18/h2-8,13H,9-12,14H2,1H3,(H3,23,24,25,26,27)
InChIKeyQODORGMQBDYQAY-UHFFFAOYSA-N
XLogP2.97
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 666635) is 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1cccc(Nc2nc(N)nc(CN3CCN(c4ccc(F)cc4)CC3)n2)c1.
What is the InChIKey of 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is QODORGMQBDYQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7/c1-15-3-2-4-17(13-15)24-21-26-19(25-20(23)27-21)14-28-9-11-29(12-10-28)18-7-5-16(22)6-8-18/h2-8,13H,9-12,14H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 393.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 666635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).