7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione

C17H19ClN4O2S — CID 647930

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione
SMILESCC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O2S/c1-10(2)25-16-19-14-13(15(23)21(4)17(24)20(14)3)22(16)9-11-5-7-12(18)8-6-11/h5-8,10H,9H2,1-4H3
InChIKeyXPGLYJHLTQRIPH-UHFFFAOYSA-N
MW378.89 g/mol
LogP2.64
Rot. Bonds4

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione (PubChem CID 647930) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione
PubChem CID647930
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione
SMILESCC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O2S/c1-10(2)25-16-19-14-13(15(23)21(4)17(24)20(14)3)22(16)9-11-5-7-12(18)8-6-11/h5-8,10H,9H2,1-4H3
InChIKeyXPGLYJHLTQRIPH-UHFFFAOYSA-N
XLogP2.64
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione (CID 647930) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione is CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The InChIKey is XPGLYJHLTQRIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c1-10(2)25-16-19-14-13(15(23)21(4)17(24)20(14)3)22(16)9-11-5-7-12(18)8-6-11/h5-8,10H,9H2,1-4H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione has a molecular weight of 378.89 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propan-2-ylsulfanylpurine-2,6-dione is sourced from PubChem (CID 647930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).