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

C27H29N7O — CID 3482858

IUPAC6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(N2CCN(Cc3nc(N)nc(N(c4ccccc4)c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C27H29N7O/c1-35-24-14-12-21(13-15-24)33-18-16-32(17-19-33)20-25-29-26(28)31-27(30-25)34(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15H,16-20H2,1H3,(H2,28,29,30,31)
InChIKeyQLYNOFKKICMUIT-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.25
Rot. Bonds7

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

6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine (PubChem CID 3482858) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine
PubChem CID3482858
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(N2CCN(Cc3nc(N)nc(N(c4ccccc4)c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C27H29N7O/c1-35-24-14-12-21(13-15-24)33-18-16-32(17-19-33)20-25-29-26(28)31-27(30-25)34(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15H,16-20H2,1H3,(H2,28,29,30,31)
InChIKeyQLYNOFKKICMUIT-UHFFFAOYSA-N
XLogP4.25
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
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-[(4-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 66507321
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 3040739
2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 3163543
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3163546
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 666419
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
2-N-(4-ethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 7341953
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
2-[4-(4-methoxyphenyl)piperazin-1-yl]acetohydrazide
CID 2755809
(NE)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethylidene]hydroxylamine
CID 6369923

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine (CID 3482858) is 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine is COc1ccc(N2CCN(Cc3nc(N)nc(N(c4ccccc4)c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is QLYNOFKKICMUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-35-24-14-12-21(13-15-24)33-18-16-32(17-19-33)20-25-29-26(28)31-27(30-25)34(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15H,16-20H2,1H3,(H2,28,29,30,31).
What are the key properties of 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine?
6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 467.58 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-N,2-N-diphenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3482858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).