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

C15H17N5O2S3 — CID 135680913

IUPAC7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c(SCc2cc(=O)n3nc(SCC(C)C)sc3n2)n1
InChIInChI=1S/C15H17N5O2S3/c1-8(2)6-24-15-19-20-12(22)5-10(17-14(20)25-15)7-23-13-16-9(3)4-11(21)18-13/h4-5,8H,6-7H2,1-3H3,(H,16,18,21)
InChIKeyFVOSVHAORCAEJF-UHFFFAOYSA-N
MW395.54 g/mol
LogP2.58
Rot. Bonds6

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

7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135680913) has the molecular formula C15H17N5O2S3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135680913
Molecular FormulaC15H17N5O2S3
Molecular Weight395.54 g/mol
Exact Mass395.05
IUPAC Name7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c(SCc2cc(=O)n3nc(SCC(C)C)sc3n2)n1
InChIInChI=1S/C15H17N5O2S3/c1-8(2)6-24-15-19-20-12(22)5-10(17-14(20)25-15)7-23-13-16-9(3)4-11(21)18-13/h4-5,8H,6-7H2,1-3H3,(H,16,18,21)
InChIKeyFVOSVHAORCAEJF-UHFFFAOYSA-N
XLogP2.58
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135680913) is 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)[nH]c(SCc2cc(=O)n3nc(SCC(C)C)sc3n2)n1.
What is the InChIKey of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FVOSVHAORCAEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S3/c1-8(2)6-24-15-19-20-12(22)5-10(17-14(20)25-15)7-23-13-16-9(3)4-11(21)18-13/h4-5,8H,6-7H2,1-3H3,(H,16,18,21).
What are the key properties of 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 395.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-2-(2-methylpropylsulfanyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135680913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).