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

C22H26ClN7O — CID 666419

IUPAC2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(Cl)c4)n3)CC2)cc1
InChIInChI=1S/C22H26ClN7O/c1-15-3-4-16(13-19(15)23)25-22-27-20(26-21(24)28-22)14-29-9-11-30(12-10-29)17-5-7-18(31-2)8-6-17/h3-8,13H,9-12,14H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyQRVMQIUAEISBOS-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.49
Rot. Bonds6

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

2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 666419) 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-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID666419
Molecular FormulaC22H26ClN7O
Molecular Weight439.95 g/mol
Exact Mass439.19
IUPAC Name2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(Cl)c4)n3)CC2)cc1
InChIInChI=1S/C22H26ClN7O/c1-15-3-4-16(13-19(15)23)25-22-27-20(26-21(24)28-22)14-29-9-11-30(12-10-29)17-5-7-18(31-2)8-6-17/h3-8,13H,9-12,14H2,1-2H3,(H3,24,25,26,27,28)
InChIKeyQRVMQIUAEISBOS-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 665892
2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 3163543
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-[(4-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 66507321
2-N-(4-ethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 7341953
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
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730
6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 55432683
6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 2952184
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665945
1-[5-[[4-amino-6-(3-chloro-4-methylanilino)-1,3,5-triazin-2-yl]methoxy]-2-methoxyphenyl]pyrrolidin-2-one
CID 171344695

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (CID 666419) is 2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-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-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(C)c(Cl)c4)n3)CC2)cc1.
What is the InChIKey of 2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is QRVMQIUAEISBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O/c1-15-3-4-16(13-19(15)23)25-22-27-20(26-21(24)28-22)14-29-9-11-30(12-10-29)17-5-7-18(31-2)8-6-17/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-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-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-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 666419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).