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

C17H25N7 — CID 665941

IUPAC2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)cc1C
InChIInChI=1S/C17H25N7/c1-12-4-5-14(10-13(12)2)19-17-21-15(20-16(18)22-17)11-24-8-6-23(3)7-9-24/h4-5,10H,6-9,11H2,1-3H3,(H3,18,19,20,21,22)
InChIKeyORASUJVRMXIZAZ-UHFFFAOYSA-N
MW327.44 g/mol
LogP1.56
Rot. Bonds4

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

2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 665941) has the molecular formula C17H25N7 and a molecular weight of 327.44 g/mol. Its IUPAC name is 2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
PubChem CID665941
Molecular FormulaC17H25N7
Molecular Weight327.44 g/mol
Exact Mass327.22
IUPAC Name2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)cc1C
InChIInChI=1S/C17H25N7/c1-12-4-5-14(10-13(12)2)19-17-21-15(20-16(18)22-17)11-24-8-6-23(3)7-9-24/h4-5,10H,6-9,11H2,1-3H3,(H3,18,19,20,21,22)
InChIKeyORASUJVRMXIZAZ-UHFFFAOYSA-N
XLogP1.56
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine (CID 665941) is 2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)cc1C.
What is the InChIKey of 2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is ORASUJVRMXIZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7/c1-12-4-5-14(10-13(12)2)19-17-21-15(20-16(18)22-17)11-24-8-6-23(3)7-9-24/h4-5,10H,6-9,11H2,1-3H3,(H3,18,19,20,21,22).
What are the key properties of 2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 327.44 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 665941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).