3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C25H35N3O2S — CID 2806555

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCOc1ccc(CCN2CN=C(SCc3c(C)c(C)c(C)c(C)c3C)NC2)cc1OC
InChIInChI=1S/C25H35N3O2S/c1-16-17(2)19(4)22(20(5)18(16)3)13-31-25-26-14-28(15-27-25)11-10-21-8-9-23(29-6)24(12-21)30-7/h8-9,12H,10-11,13-15H2,1-7H3,(H,26,27)
InChIKeySLXJPKFYQUGMKQ-UHFFFAOYSA-N
MW441.64 g/mol
LogP4.90
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 2806555) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID2806555
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESCOc1ccc(CCN2CN=C(SCc3c(C)c(C)c(C)c(C)c3C)NC2)cc1OC
InChIInChI=1S/C25H35N3O2S/c1-16-17(2)19(4)22(20(5)18(16)3)13-31-25-26-14-28(15-27-25)11-10-21-8-9-23(29-6)24(12-21)30-7/h8-9,12H,10-11,13-15H2,1-7H3,(H,26,27)
InChIKeySLXJPKFYQUGMKQ-UHFFFAOYSA-N
XLogP4.90
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4,6,7-trimethylquinazolin-2-amine
CID 17337058
1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-3-one
CID 117012812
[1-[2-(3,4-dimethoxyphenyl)ethyl]azetidin-3-yl] methanesulfonate
CID 54171177
methyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
CID 135609741
6-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazine
CID 944065
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113074544
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113074511
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113074518
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4886894
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 117026469

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 2806555) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is COc1ccc(CCN2CN=C(SCc3c(C)c(C)c(C)c(C)c3C)NC2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is SLXJPKFYQUGMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-16-17(2)19(4)22(20(5)18(16)3)13-31-25-26-14-28(15-27-25)11-10-21-8-9-23(29-6)24(12-21)30-7/h8-9,12H,10-11,13-15H2,1-7H3,(H,26,27).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 441.64 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 2806555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).