4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate

C54H53ClN8O3 — CID 123588992

IUPAC4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3ccc(OC)cc3)n2)cc1.CCc1ccccc1Nc1nc(Cc2ccccc2C)nc(Cc2ccccc2Cl)n1
InChIInChI=1S/C28H28N4O3.C26H25ClN4/c1-4-35-27(33)22-11-13-23(14-12-22)29-28-31-25(17-20-7-5-19(2)6-8-20)30-26(32-28)18-21-9-15-24(34-3)16-10-21;1-3-19-11-7-9-15-23(19)28-26-30-24(16-20-12-5-4-10-18(20)2)29-25(31-26)17-21-13-6-8-14-22(21)27/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);4-15H,3,16-17H2,1-2H3,(H,28,29,30,31)
InChIKeyBXVUADBZJDMWIH-UHFFFAOYSA-N
MW897.52 g/mol
LogP11.61
Rot. Bonds16

About 4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate

4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 123588992) has the molecular formula C54H53ClN8O3 and a molecular weight of 897.52 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID123588992
Molecular FormulaC54H53ClN8O3
Molecular Weight897.52 g/mol
Exact Mass896.39
IUPAC Name4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3ccc(OC)cc3)n2)cc1.CCc1ccccc1Nc1nc(Cc2ccccc2C)nc(Cc2ccccc2Cl)n1
InChIInChI=1S/C28H28N4O3.C26H25ClN4/c1-4-35-27(33)22-11-13-23(14-12-22)29-28-31-25(17-20-7-5-19(2)6-8-20)30-26(32-28)18-21-9-15-24(34-3)16-10-21;1-3-19-11-7-9-15-23(19)28-26-30-24(16-20-12-5-4-10-18(20)2)29-25(31-26)17-21-13-6-8-14-22(21)27/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);4-15H,3,16-17H2,1-2H3,(H,28,29,30,31)
InChIKeyBXVUADBZJDMWIH-UHFFFAOYSA-N
XLogP11.61
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.52
LogP ≤ 511.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Related Compounds

(4-Phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate
CID 20721759
(4-Phenylphenyl) 4-[(4,6-dipropyl-1,3,5-triazin-2-yl)amino]benzoate
CID 20769851
Ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58090728
Ethyl 4-[[4-(4-ethylphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate
CID 59818937
N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate
CID 123417130
N-(2,4-dimethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;N-(2-ethylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine;N-(2-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine;N-(2-methylphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 157147123
4,6-bis[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-1,3,5-triazin-2-amine;bis(carbon dioxide);4,6-dibenzyl-N-(2,3-dimethylphenyl)-1,3,5-triazin-2-amine;ethyl 4-[[4-(2-ethylanilino)-6-[(4-ethylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate;N-(4-methoxyphenyl)-4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 157258989
2-N-(2-chlorophenyl)-4-N-(2-ethylphenyl)-6-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine;2-N-(2-chlorophenyl)-4-N-(2-ethylphenyl)-6-N-(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine;ethyl 4-[[4-(4-methoxyanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 157336387
4-benzyl-6-[(3-methoxyphenyl)methyl]-N-(2-methylphenyl)-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-[(3-methylphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;[4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol
CID 157514279
bis(carbon dioxide);N-(2-chlorophenyl)-4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4,6-bis[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;ethyl 4-[[4-(2-ethylanilino)-6-[(4-ethylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzoate;ethyl 4-[[4-[(4-ethylphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzoate;[4-[[4-[(4-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]phenyl]methanol
CID 157542478
4,6-dibutyl-N-phenyl-1,3,5-triazin-2-amine;(4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate
CID 157768427
4,6-bis[(3-methylphenyl)methyl]-N-phenyl-1,3,5-triazin-2-amine;N-(3-methoxyphenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine;methyl 2-[[4-anilino-6-[[2-(formyloxymethyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzoate;methyl 2-[[4-(2,4-dimethylanilino)-6-[[2-(formyloxymethyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]benzoate
CID 157963741

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate (CID 123588992) is 4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Cc3ccc(C)cc3)nc(Cc3ccc(OC)cc3)n2)cc1.CCc1ccccc1Nc1nc(Cc2ccccc2C)nc(Cc2ccccc2Cl)n1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is BXVUADBZJDMWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3.C26H25ClN4/c1-4-35-27(33)22-11-13-23(14-12-22)29-28-31-25(17-20-7-5-19(2)6-8-20)30-26(32-28)18-21-9-15-24(34-3)16-10-21;1-3-19-11-7-9-15-23(19)28-26-30-24(16-20-12-5-4-10-18(20)2)29-25(31-26)17-21-13-6-8-14-22(21)27/h5-16H,4,17-18H2,1-3H3,(H,29,30,31,32);4-15H,3,16-17H2,1-2H3,(H,28,29,30,31).
What are the key properties of 4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate?
4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 897.52 g/mol, XLogP of 11.61, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-6-[(2-methylphenyl)methyl]-1,3,5-triazin-2-amine;ethyl 4-[[4-[(4-methoxyphenyl)methyl]-6-[(4-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 123588992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).