4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one

C23H21Cl2N5O2S — CID 137205984

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(Cn2cc(CSc3nc(Cc4c(Cl)cccc4Cl)c(C)c(=O)[nH]3)nn2)cc1
InChIInChI=1S/C23H21Cl2N5O2S/c1-14-21(10-18-19(24)4-3-5-20(18)25)26-23(27-22(14)31)33-13-16-12-30(29-28-16)11-15-6-8-17(32-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,26,27,31)
InChIKeyXQHDOOPVBMWRFM-UHFFFAOYSA-N
MW502.43 g/mol
LogP4.92
Rot. Bonds8

About 4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 137205984) has the molecular formula C23H21Cl2N5O2S and a molecular weight of 502.43 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID137205984
Molecular FormulaC23H21Cl2N5O2S
Molecular Weight502.43 g/mol
Exact Mass501.08
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(Cn2cc(CSc3nc(Cc4c(Cl)cccc4Cl)c(C)c(=O)[nH]3)nn2)cc1
InChIInChI=1S/C23H21Cl2N5O2S/c1-14-21(10-18-19(24)4-3-5-20(18)25)26-23(27-22(14)31)33-13-16-12-30(29-28-16)11-15-6-8-17(32-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,26,27,31)
InChIKeyXQHDOOPVBMWRFM-UHFFFAOYSA-N
XLogP4.92
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465420
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135465416
2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 135871150
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135446020
N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135871152
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide
CID 137205953
6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373
6-[(1-benzyltriazol-4-yl)methyl]-5-methyl-1H-pyrimidine-2,4-dione
CID 118005174
4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871381
[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl piperazine-1-carbodithioate
CID 71653121
4-ethyl-5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135400715

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 137205984) is 4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is COc1ccc(Cn2cc(CSc3nc(Cc4c(Cl)cccc4Cl)c(C)c(=O)[nH]3)nn2)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is XQHDOOPVBMWRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O2S/c1-14-21(10-18-19(24)4-3-5-20(18)25)26-23(27-22(14)31)33-13-16-12-30(29-28-16)11-15-6-8-17(32-2)9-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,26,27,31).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 502.43 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137205984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).