8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

C20H19ClN6O2S — CID 155556457

IUPAC8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(Cl)cc4)n2)C3)n(C)c1=O
InChIInChI=1S/C20H19ClN6O2S/c1-24-17-16(19(28)25(2)20(24)29)27-8-7-26(10-15(27)23-17)9-14-11-30-18(22-14)12-3-5-13(21)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyCDSBRKBGYBCBGI-UHFFFAOYSA-N
MW442.93 g/mol
LogP2.23
Rot. Bonds3

About 8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione

8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (PubChem CID 155556457) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is 8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.

Molecular Properties

Compound Name8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
PubChem CID155556457
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC Name8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
SMILESCn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(Cl)cc4)n2)C3)n(C)c1=O
InChIInChI=1S/C20H19ClN6O2S/c1-24-17-16(19(28)25(2)20(24)29)27-8-7-26(10-15(27)23-17)9-14-11-30-18(22-14)12-3-5-13(21)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyCDSBRKBGYBCBGI-UHFFFAOYSA-N
XLogP2.23
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The IUPAC name of 8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione (CID 155556457) is 8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione.
What is the SMILES notation for 8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The canonical SMILES for 8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(Cl)cc4)n2)C3)n(C)c1=O.
What is the InChIKey of 8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
The InChIKey is CDSBRKBGYBCBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c1-24-17-16(19(28)25(2)20(24)29)27-8-7-26(10-15(27)23-17)9-14-11-30-18(22-14)12-3-5-13(21)6-4-12/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione?
8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione has a molecular weight of 442.93 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione is sourced from PubChem (CID 155556457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).