6-methyl-2-sulfinyl-1H-pyrimidin-4-one

C5H6N2O2S — CID 21065156

IUPAC6-methyl-2-sulfinyl-1H-pyrimidin-4-one
SMILESCc1cc(=O)[nH]c(=S=O)[nH]1
InChIInChI=1S/C5H6N2O2S/c1-3-2-4(8)7-5(6-3)10-9/h2,6H,1H3,(H,7,8)
InChIKeyNMCFOXGEZXELNE-UHFFFAOYSA-N
MW158.18 g/mol
LogP-0.24
Rot. Bonds

About 6-methyl-2-sulfinyl-1H-pyrimidin-4-one

6-methyl-2-sulfinyl-1H-pyrimidin-4-one (PubChem CID 21065156) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 6-methyl-2-sulfinyl-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-sulfinyl-1H-pyrimidin-4-one
PubChem CID21065156
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name6-methyl-2-sulfinyl-1H-pyrimidin-4-one
SMILESCc1cc(=O)[nH]c(=S=O)[nH]1
InChIInChI=1S/C5H6N2O2S/c1-3-2-4(8)7-5(6-3)10-9/h2,6H,1H3,(H,7,8)
InChIKeyNMCFOXGEZXELNE-UHFFFAOYSA-N
XLogP-0.24
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-sulfinyl-1H-pyrimidin-4-one?
The IUPAC name of 6-methyl-2-sulfinyl-1H-pyrimidin-4-one (CID 21065156) is 6-methyl-2-sulfinyl-1H-pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-sulfinyl-1H-pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-sulfinyl-1H-pyrimidin-4-one is Cc1cc(=O)[nH]c(=S=O)[nH]1.
What is the InChIKey of 6-methyl-2-sulfinyl-1H-pyrimidin-4-one?
The InChIKey is NMCFOXGEZXELNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-3-2-4(8)7-5(6-3)10-9/h2,6H,1H3,(H,7,8).
What are the key properties of 6-methyl-2-sulfinyl-1H-pyrimidin-4-one?
6-methyl-2-sulfinyl-1H-pyrimidin-4-one has a molecular weight of 158.18 g/mol, XLogP of -0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-sulfinyl-1H-pyrimidin-4-one is sourced from PubChem (CID 21065156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).