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

C22H26ClN7O — CID 665892

IUPAC2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)CC1
InChIInChI=1S/C22H26ClN7O/c1-15-7-8-16(13-17(15)23)25-22-27-20(26-21(24)28-22)14-29-9-11-30(12-10-29)18-5-3-4-6-19(18)31-2/h3-8,13H,9-12,14H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyGDNWRIQWTSWIDK-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.49
Rot. Bonds6

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

2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 665892) has the molecular formula C22H26ClN7O and a molecular weight of 439.95 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID665892
Molecular FormulaC22H26ClN7O
Molecular Weight439.95 g/mol
Exact Mass439.19
IUPAC Name2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)CC1
InChIInChI=1S/C22H26ClN7O/c1-15-7-8-16(13-17(15)23)25-22-27-20(26-21(24)28-22)14-29-9-11-30(12-10-29)18-5-3-4-6-19(18)31-2/h3-8,13H,9-12,14H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyGDNWRIQWTSWIDK-UHFFFAOYSA-N
XLogP3.49
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665945
2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 666419
2-N-benzyl-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 66507121
6-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-N-(3-chloro-4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665948
2-[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]phenol
CID 46630872
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730
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
1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one
CID 171344695
6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 55432683
2-N-(5-chloro-2-methoxyphenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 1494734
2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 3163543

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (CID 665892) is 2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)CC1.
What is the InChIKey of 2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is GDNWRIQWTSWIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O/c1-15-7-8-16(13-17(15)23)25-22-27-20(26-21(24)28-22)14-29-9-11-30(12-10-29)18-5-3-4-6-19(18)31-2/h3-8,13H,9-12,14H2,1-2H3,(H3,24,25,26,27,28).
What are the key properties of 2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 439.95 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 665892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).