[3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
C98H93ClN18O2 — CID 158305856
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
SMILESCOc1cccc(Cc2nc(Cc3cccc(CO)c3)nc(Nc3ccccc3)n2)c1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccccc3Cl)n2)c1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3cccnc3)n2)c1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccncc3)n2)c1
InChIInChI=1S/C25H23ClN4.C25H24N4O2.2C24H23N5/c1-17-7-5-9-19(13-17)15-23-28-24(16-20-10-6-8-18(2)14-20)30-25(29-23)27-22-12-4-3-11-21(22)26;1-31-22-12-6-8-19(14-22)16-24-27-23(15-18-7-5-9-20(13-18)17-30)28-25(29-24)26-21-10-3-2-4-11-21;1-17-6-3-8-19(12-17)14-22-27-23(15-20-9-4-7-18(2)13-20)29-24(28-22)26-21-10-5-11-25-16-21;1-17-5-3-7-19(13-17)15-22-27-23(16-20-8-4-6-18(2)14-20)29-24(28-22)26-21-9-11-25-12-10-21/h3-14H,15-16H2,1-2H3,(H,27,28,29,30);2-14,30H,15-17H2,1H3,(H,26,27,28,29);3-13,16H,14-15H2,1-2H3,(H,26,27,28,29);3-14H,15-16H2,1-2H3,(H,25,26,27,28,29)
InChIKeyGNBMSQRWSKZRDN-UHFFFAOYSA-N
MW1590.40 g/mol
LogP19.98
Rot. Bonds26
About [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
[3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine (PubChem CID 158305856) has the molecular formula C98H93ClN18O2 and a molecular weight of 1590.40 g/mol. Its IUPAC name is [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine.
Molecular Properties
| Compound Name | [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine |
|---|---|
| PubChem CID | 158305856 |
| Molecular Formula | C98H93ClN18O2 |
| Molecular Weight | 1590.40 g/mol |
| Exact Mass | 1588.74 |
| IUPAC Name | [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine |
| SMILES | COc1cccc(Cc2nc(Cc3cccc(CO)c3)nc(Nc3ccccc3)n2)c1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccccc3Cl)n2)c1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3cccnc3)n2)c1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccncc3)n2)c1 |
| InChI | InChI=1S/C25H23ClN4.C25H24N4O2.2C24H23N5/c1-17-7-5-9-19(13-17)15-23-28-24(16-20-10-6-8-18(2)14-20)30-25(29-23)27-22-12-4-3-11-21(22)26;1-31-22-12-6-8-19(14-22)16-24-27-23(15-18-7-5-9-20(13-18)17-30)28-25(29-24)26-21-10-3-2-4-11-21;1-17-6-3-8-19(12-17)14-22-27-23(15-20-9-4-7-18(2)13-20)29-24(28-22)26-21-10-5-11-25-16-21;1-17-5-3-7-19(13-17)15-22-27-23(16-20-8-4-6-18(2)14-20)29-24(28-22)26-21-9-11-25-12-10-21/h3-14H,15-16H2,1-2H3,(H,27,28,29,30);2-14,30H,15-17H2,1H3,(H,26,27,28,29);3-13,16H,14-15H2,1-2H3,(H,26,27,28,29);3-14H,15-16H2,1-2H3,(H,25,26,27,28,29) |
| InChIKey | GNBMSQRWSKZRDN-UHFFFAOYSA-N |
| XLogP | 19.98 |
| TPSA | 258.04 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 119 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1590.40 |
| LogP ≤ 5 | 19.98 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine?
The IUPAC name of [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine (CID 158305856) is [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine?
The canonical SMILES for [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine is COc1cccc(Cc2nc(Cc3cccc(CO)c3)nc(Nc3ccccc3)n2)c1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccccc3Cl)n2)c1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3cccnc3)n2)c1.Cc1cccc(Cc2nc(Cc3cccc(C)c3)nc(Nc3ccncc3)n2)c1.
What is the InChIKey of [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine?
The InChIKey is GNBMSQRWSKZRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4.C25H24N4O2.2C24H23N5/c1-17-7-5-9-19(13-17)15-23-28-24(16-20-10-6-8-18(2)14-20)30-25(29-23)27-22-12-4-3-11-21(22)26;1-31-22-12-6-8-19(14-22)16-24-27-23(15-18-7-5-9-20(13-18)17-30)28-25(29-24)26-21-10-3-2-4-11-21;1-17-6-3-8-19(12-17)14-22-27-23(15-20-9-4-7-18(2)13-20)29-24(28-22)26-21-10-5-11-25-16-21;1-17-5-3-7-19(13-17)15-22-27-23(16-20-8-4-6-18(2)14-20)29-24(28-22)26-21-9-11-25-12-10-21/h3-14H,15-16H2,1-2H3,(H,27,28,29,30);2-14,30H,15-17H2,1H3,(H,26,27,28,29);3-13,16H,14-15H2,1-2H3,(H,26,27,28,29);3-14H,15-16H2,1-2H3,(H,25,26,27,28,29).
What are the key properties of [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine?
[3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine has a molecular weight of 1590.40 g/mol, XLogP of 19.98, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-anilino-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 158305856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158305856 — identifiers, structure, computed properties (public domain)
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