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

C13H12N4O2S2 — CID 135680908

IUPAC3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c(SCc2cc(=O)n3c(C)csc3n2)n1
InChIInChI=1S/C13H12N4O2S2/c1-7-3-10(18)16-12(14-7)20-6-9-4-11(19)17-8(2)5-21-13(17)15-9/h3-5H,6H2,1-2H3,(H,14,16,18)
InChIKeyHBGMMOJALQEBFN-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.75
Rot. Bonds3

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

3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135680908) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID135680908
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Name3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c(SCc2cc(=O)n3c(C)csc3n2)n1
InChIInChI=1S/C13H12N4O2S2/c1-7-3-10(18)16-12(14-7)20-6-9-4-11(19)17-8(2)5-21-13(17)15-9/h3-5H,6H2,1-2H3,(H,14,16,18)
InChIKeyHBGMMOJALQEBFN-UHFFFAOYSA-N
XLogP1.75
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 135680908) is 3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)[nH]c(SCc2cc(=O)n3c(C)csc3n2)n1.
What is the InChIKey of 3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HBGMMOJALQEBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-7-3-10(18)16-12(14-7)20-6-9-4-11(19)17-8(2)5-21-13(17)15-9/h3-5H,6H2,1-2H3,(H,14,16,18).
What are the key properties of 3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 320.40 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135680908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).