3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C14H11Cl3N4OS2 — CID 135402934

IUPAC3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSCc1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C14H11Cl3N4OS2/c1-23-5-9-18-12-10(13(22)19-9)14(24-2)20-21(12)11-7(16)3-6(15)4-8(11)17/h3-4H,5H2,1-2H3,(H,18,19,22)
InChIKeyJMAACHHHTNYVME-UHFFFAOYSA-N
MW421.76 g/mol
LogP4.65
Rot. Bonds4

About 3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402934) has the molecular formula C14H11Cl3N4OS2 and a molecular weight of 421.76 g/mol. Its IUPAC name is 3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402934
Molecular FormulaC14H11Cl3N4OS2
Molecular Weight421.76 g/mol
Exact Mass419.94
IUPAC Name3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSCc1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C14H11Cl3N4OS2/c1-23-5-9-18-12-10(13(22)19-9)14(24-2)20-21(12)11-7(16)3-6(15)4-8(11)17/h3-4H,5H2,1-2H3,(H,18,19,22)
InChIKeyJMAACHHHTNYVME-UHFFFAOYSA-N
XLogP4.65
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.76
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(methylaminomethyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
CID 135436705
methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate
CID 135402936
4-chloro-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidine
CID 22004629
6-methyl-3-methylsulfanyl-N,N-bis(prop-2-enyl)-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-amine
CID 10204519
6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135544130
3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]imidazolidine-2,4-dione
CID 135754635
6-[[4-(2-aminopropan-2-yl)-3-hydroxyphenyl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135754663
6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
CID 162313566
1-methylsulfonyl-3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea
CID 135754652
4-[6-[(3-amino-4-fluorophenyl)methyl]-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-3,5-dichlorobenzenesulfonamide
CID 142363273
2-imidazol-1-yl-N-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide
CID 135528525
4-hydroxy-5-methyl-2-(methylsulfanylmethyl)-1H-pyrimidin-6-one
CID 63612442

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402934) is 3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSCc1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JMAACHHHTNYVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N4OS2/c1-23-5-9-18-12-10(13(22)19-9)14(24-2)20-21(12)11-7(16)3-6(15)4-8(11)17/h3-4H,5H2,1-2H3,(H,18,19,22).
What are the key properties of 3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 421.76 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).