4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine

C27H29N7O3 — CID 3720446

IUPAC4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(C=NNc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C27H29N7O3/c1-17-6-10-20(11-7-17)29-25-31-26(30-21-12-8-18(2)9-13-21)33-27(32-25)34-28-16-19-14-22(35-3)24(37-5)23(15-19)36-4/h6-16H,1-5H3,(H3,29,30,31,32,33,34)
InChIKeyKQQKBJZUMRLSFR-UHFFFAOYSA-N
MW499.58 g/mol
LogP5.45
Rot. Bonds10

About 4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine

4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 3720446) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
PubChem CID3720446
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCOc1cc(C=NNc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C27H29N7O3/c1-17-6-10-20(11-7-17)29-25-31-26(30-21-12-8-18(2)9-13-21)33-27(32-25)34-28-16-19-14-22(35-3)24(37-5)23(15-19)36-4/h6-16H,1-5H3,(H3,29,30,31,32,33,34)
InChIKeyKQQKBJZUMRLSFR-UHFFFAOYSA-N
XLogP5.45
TPSA114.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6258839
[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 50870157
4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135489944
4-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 2861744
2-N-[(Z)-[4-[(Z)-[[4-anilino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288005
[2,6-dimethoxy-4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]phenyl] acetate
CID 9059590
N-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505430
4-N-(4-chlorophenyl)-6-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065296
[4-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 5218934
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
4-N-(2,4-dimethylphenyl)-2-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171978873

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (CID 3720446) is 4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is COc1cc(C=NNc2nc(Nc3ccc(C)cc3)nc(Nc3ccc(C)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is KQQKBJZUMRLSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-17-6-10-20(11-7-17)29-25-31-26(30-21-12-8-18(2)9-13-21)33-27(32-25)34-28-16-19-14-22(35-3)24(37-5)23(15-19)36-4/h6-16H,1-5H3,(H3,29,30,31,32,33,34).
What are the key properties of 4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 499.58 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(4-methylphenyl)-2-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3720446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).