6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride

C21H29ClN4S — CID 2824033

IUPAC6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCc1c(C)c(C)c(CSC2=NCN(Cc3cccnc3)CN2)c(C)c1C.Cl
InChIInChI=1S/C21H28N4S.ClH/c1-14-15(2)17(4)20(18(5)16(14)3)11-26-21-23-12-25(13-24-21)10-19-7-6-8-22-9-19;/h6-9H,10-13H2,1-5H3,(H,23,24);1H
InChIKeyZUORSPDDTSXOMG-UHFFFAOYSA-N
MW405.01 g/mol
LogP4.66
Rot. Bonds4

About 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride

6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (PubChem CID 2824033) has the molecular formula C21H29ClN4S and a molecular weight of 405.01 g/mol. Its IUPAC name is 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.

Molecular Properties

Compound Name6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
PubChem CID2824033
Molecular FormulaC21H29ClN4S
Molecular Weight405.01 g/mol
Exact Mass404.18
IUPAC Name6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
SMILESCc1c(C)c(C)c(CSC2=NCN(Cc3cccnc3)CN2)c(C)c1C.Cl
InChIInChI=1S/C21H28N4S.ClH/c1-14-15(2)17(4)20(18(5)16(14)3)11-26-21-23-12-25(13-24-21)10-19-7-6-8-22-9-19;/h6-9H,10-13H2,1-5H3,(H,23,24);1H
InChIKeyZUORSPDDTSXOMG-UHFFFAOYSA-N
XLogP4.66
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.01
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(4-fluorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 129275084
6-[(2,4-dichlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine
CID 129312296
5-cyclopropyl-3-[[3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 129312701
6-benzylsulfanyl-3-[(4-fluorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
CID 129312146
3-(2-phenylethyl)-6-[[2-[[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 142560582
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
3-(pyridin-3-ylmethylsulfanyl)-2,5-dihydro-1H-2,4-benzodiazepine
CID 169005256
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659
N,N-dimethyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 56895117
3,7-dimethyl-1-(pyridin-3-ylmethyl)-1,5-diazocane
CID 54977770
3-[(3-tert-butylazetidin-1-yl)methyl]pyridine
CID 164785326
3-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64832187

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The IUPAC name of 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride (CID 2824033) is 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride.
What is the SMILES notation for 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The canonical SMILES for 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride is Cc1c(C)c(C)c(CSC2=NCN(Cc3cccnc3)CN2)c(C)c1C.Cl.
What is the InChIKey of 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
The InChIKey is ZUORSPDDTSXOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S.ClH/c1-14-15(2)17(4)20(18(5)16(14)3)11-26-21-23-12-25(13-24-21)10-19-7-6-8-22-9-19;/h6-9H,10-13H2,1-5H3,(H,23,24);1H.
What are the key properties of 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride?
6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride has a molecular weight of 405.01 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-2,4-dihydro-1H-1,3,5-triazine;hydrochloride is sourced from PubChem (CID 2824033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).