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

C16H23N7 — CID 667134

IUPAC2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)c1
InChIInChI=1S/C16H23N7/c1-12-4-3-5-13(10-12)18-16-20-14(19-15(17)21-16)11-23-8-6-22(2)7-9-23/h3-5,10H,6-9,11H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyPAVSCTNUWWGUDS-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.25
Rot. Bonds4

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

2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 667134) has the molecular formula C16H23N7 and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
PubChem CID667134
Molecular FormulaC16H23N7
Molecular Weight313.41 g/mol
Exact Mass313.20
IUPAC Name2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)c1
InChIInChI=1S/C16H23N7/c1-12-4-3-5-13(10-12)18-16-20-14(19-15(17)21-16)11-23-8-6-22(2)7-9-23/h3-5,10H,6-9,11H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyPAVSCTNUWWGUDS-UHFFFAOYSA-N
XLogP1.25
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70728127
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730
(3aS,6aR)-5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 164690941
2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 122473367
6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3163546
2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 6987526
6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 95713138
[5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138381705
2-N-(3-methylphenyl)-6-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,5-triazine-2,4-diamine
CID 134708244
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665945
[(1R,5R,6S,7S)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 163307359
[(1S,2S,4R)-7-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 165424480

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine (CID 667134) is 2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine is Cc1cccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)c1.
What is the InChIKey of 2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is PAVSCTNUWWGUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7/c1-12-4-3-5-13(10-12)18-16-20-14(19-15(17)21-16)11-23-8-6-22(2)7-9-23/h3-5,10H,6-9,11H2,1-2H3,(H3,17,18,19,20,21).
What are the key properties of 2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 313.41 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 667134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).