2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one

C13H12N2OS — CID 174169434

IUPAC2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one
SMILESCSc1nccc(-c2ccccc(C)c2=O)n1
InChIInChI=1S/C13H12N2OS/c1-9-5-3-4-6-10(12(9)16)11-7-8-14-13(15-11)17-2/h3-8H,1-2H3
InChIKeyUVGKSMMBEKGOSV-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.53
Rot. Bonds2

About 2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one

2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one (PubChem CID 174169434) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one
PubChem CID174169434
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one
SMILESCSc1nccc(-c2ccccc(C)c2=O)n1
InChIInChI=1S/C13H12N2OS/c1-9-5-3-4-6-10(12(9)16)11-7-8-14-13(15-11)17-2/h3-8H,1-2H3
InChIKeyUVGKSMMBEKGOSV-UHFFFAOYSA-N
XLogP2.53
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one (CID 174169434) is 2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one is CSc1nccc(-c2ccccc(C)c2=O)n1.
What is the InChIKey of 2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is UVGKSMMBEKGOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-9-5-3-4-6-10(12(9)16)11-7-8-14-13(15-11)17-2/h3-8H,1-2H3.
What are the key properties of 2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one?
2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 244.32 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(2-methylsulfanylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 174169434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).