7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C20H16N6O4S2 — CID 135449366

IUPAC7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C(c2c(O)nc3sc(C)nn3c2=O)c2c(O)nc3sc(C)nn3c2=O)cc1
InChIInChI=1S/C20H16N6O4S2/c1-8-4-6-11(7-5-8)12(13-15(27)21-19-25(17(13)29)23-9(2)31-19)14-16(28)22-20-26(18(14)30)24-10(3)32-20/h4-7,12,27-28H,1-3H3
InChIKeyXDVFRRIIDCNUKK-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.13
Rot. Bonds3

About 7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135449366) has the molecular formula C20H16N6O4S2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135449366
Molecular FormulaC20H16N6O4S2
Molecular Weight468.52 g/mol
Exact Mass468.07
IUPAC Name7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(C(c2c(O)nc3sc(C)nn3c2=O)c2c(O)nc3sc(C)nn3c2=O)cc1
InChIInChI=1S/C20H16N6O4S2/c1-8-4-6-11(7-5-8)12(13-15(27)21-19-25(17(13)29)23-9(2)31-19)14-16(28)22-20-26(18(14)30)24-10(3)32-20/h4-7,12,27-28H,1-3H3
InChIKeyXDVFRRIIDCNUKK-UHFFFAOYSA-N
XLogP2.13
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135449366) is 7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(C(c2c(O)nc3sc(C)nn3c2=O)c2c(O)nc3sc(C)nn3c2=O)cc1.
What is the InChIKey of 7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XDVFRRIIDCNUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O4S2/c1-8-4-6-11(7-5-8)12(13-15(27)21-19-25(17(13)29)23-9(2)31-19)14-16(28)22-20-26(18(14)30)24-10(3)32-20/h4-7,12,27-28H,1-3H3.
What are the key properties of 7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 468.52 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-[(7-hydroxy-2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135449366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).