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

C21H24ClN7 — CID 666749

IUPAC2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4)CC3)n2)cc1Cl
InChIInChI=1S/C21H24ClN7/c1-15-7-8-16(13-18(15)22)24-21-26-19(25-20(23)27-21)14-28-9-11-29(12-10-28)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H3,23,24,25,26,27)
InChIKeyUKZJDOOPVCRGNT-UHFFFAOYSA-N
MW409.93 g/mol
LogP3.48
Rot. Bonds5

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

2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 666749) has the molecular formula C21H24ClN7 and a molecular weight of 409.93 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
PubChem CID666749
Molecular FormulaC21H24ClN7
Molecular Weight409.93 g/mol
Exact Mass409.18
IUPAC Name2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4)CC3)n2)cc1Cl
InChIInChI=1S/C21H24ClN7/c1-15-7-8-16(13-18(15)22)24-21-26-19(25-20(23)27-21)14-28-9-11-29(12-10-28)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H3,23,24,25,26,27)
InChIKeyUKZJDOOPVCRGNT-UHFFFAOYSA-N
XLogP3.48
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.93
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1,3,5-triazine-2,4-diamine
CID 1286476
4-[[4-[(2,6-Dichlorophenyl)methyl]-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486424
4-[[4-[(2,6-Dichlorophenyl)methyl]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486425
2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 666466
N2-(3,4-Dimethylphenyl)-6-((4-(p-tolyl)piperazin-1-yl)methyl)-1,3,5-triazine-2,4-diamine
CID 122473367
4-[[4-Amino-6-[(2-chlorophenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486398
4-[[4-[(2,6-Dichlorophenyl)methyl]-6-(propylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486426
4-[[4-[(2,6-Dichlorophenyl)methyl]-6-(2-dimethylaminoethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 486428
6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 666042
6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 666635
N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 667134
4-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}-6-(3,4-dihydro-1(2H)-quinolinyl)-1,3,5-triazin-2-amine
CID 1500645

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine (CID 666749) is 2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4)CC3)n2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is UKZJDOOPVCRGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7/c1-15-7-8-16(13-18(15)22)24-21-26-19(25-20(23)27-21)14-28-9-11-29(12-10-28)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 409.93 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylphenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 666749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).