5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one

C12H16N4OS — CID 3074010

IUPAC5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one
SMILESCc1cc(-n2[nH]c(C)cc2=O)nc(SC(C)C)n1
InChIInChI=1S/C12H16N4OS/c1-7(2)18-12-13-8(3)5-10(14-12)16-11(17)6-9(4)15-16/h5-7,15H,1-4H3
InChIKeyOBCUVCCTUXHEBM-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.07
Rot. Bonds3

About 5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one

5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one (PubChem CID 3074010) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one
PubChem CID3074010
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one
SMILESCc1cc(-n2[nH]c(C)cc2=O)nc(SC(C)C)n1
InChIInChI=1S/C12H16N4OS/c1-7(2)18-12-13-8(3)5-10(14-12)16-11(17)6-9(4)15-16/h5-7,15H,1-4H3
InChIKeyOBCUVCCTUXHEBM-UHFFFAOYSA-N
XLogP2.07
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one (CID 3074010) is 5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one is Cc1cc(-n2[nH]c(C)cc2=O)nc(SC(C)C)n1.
What is the InChIKey of 5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one?
The InChIKey is OBCUVCCTUXHEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-7(2)18-12-13-8(3)5-10(14-12)16-11(17)6-9(4)15-16/h5-7,15H,1-4H3.
What are the key properties of 5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one?
5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one has a molecular weight of 264.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(6-methyl-2-propan-2-ylsulfanylpyrimidin-4-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 3074010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).