1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one

C21H17Cl3N4OS — CID 11329097

IUPAC1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one
SMILESCCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(SCc3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C21H17Cl3N4OS/c1-2-9-27-12-25-18-19(27)26-21(30-11-13-3-8-16(23)17(24)10-13)28(20(18)29)15-6-4-14(22)5-7-15/h3-8,10,12H,2,9,11H2,1H3
InChIKeyZMKZVUQVJNCYKK-UHFFFAOYSA-N
MW479.82 g/mol
LogP6.24
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one

1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one (PubChem CID 11329097) has the molecular formula C21H17Cl3N4OS and a molecular weight of 479.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one
PubChem CID11329097
Molecular FormulaC21H17Cl3N4OS
Molecular Weight479.82 g/mol
Exact Mass478.02
IUPAC Name1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one
SMILESCCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(SCc3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C21H17Cl3N4OS/c1-2-9-27-12-25-18-19(27)26-21(30-11-13-3-8-16(23)17(24)10-13)28(20(18)29)15-6-4-14(22)5-7-15/h3-8,10,12H,2,9,11H2,1H3
InChIKeyZMKZVUQVJNCYKK-UHFFFAOYSA-N
XLogP6.24
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.82
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]quinazolin-4-one
CID 3786495
6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one
CID 4277996
2-chloro-1-(4-chlorophenyl)-9-ethylpurin-6-one
CID 67240540
1-(4-bromophenyl)-2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-9-ethylpurin-6-one
CID 69441023
1-(4-chlorophenyl)-9-cyclopropyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]purin-6-one
CID 11260092
1-(4-chlorophenyl)-9-ethyl-2-[(3,4,5-trifluorophenyl)methyl]purin-6-one
CID 69078907
1-(4-chlorophenyl)-2-[(6-chloro-3-pyridinyl)methyl]-9-ethylpurin-6-one
CID 86636667
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 126118901
1-(4-chlorophenyl)-9-ethyl-2-(1-phenylethyl)purin-6-one
CID 69075737
1-(4-chlorophenyl)-9-ethyl-2-(4-methylcyclohexyl)purin-6-one
CID 69078207
1-(4-chlorophenyl)-9-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethylsulfanyl]purin-6-one
CID 11156771
3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one (CID 11329097) is 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one is CCCn1cnc2c(=O)n(-c3ccc(Cl)cc3)c(SCc3ccc(Cl)c(Cl)c3)nc21.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one?
The InChIKey is ZMKZVUQVJNCYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4OS/c1-2-9-27-12-25-18-19(27)26-21(30-11-13-3-8-16(23)17(24)10-13)28(20(18)29)15-6-4-14(22)5-7-15/h3-8,10,12H,2,9,11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one?
1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one has a molecular weight of 479.82 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]-9-propylpurin-6-one is sourced from PubChem (CID 11329097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).