5-acetyl-1H-pyrimidin-6-one

C6H6N2O2 — CID 59395219

IUPAC5-acetyl-1H-pyrimidin-6-one
SMILESCC(=O)c1cnc[nH]c1=O
InChIInChI=1S/C6H6N2O2/c1-4(9)5-2-7-3-8-6(5)10/h2-3H,1H3,(H,7,8,10)
InChIKeyNKDOOBNPHSUMKY-UHFFFAOYSA-N
MW138.13 g/mol
LogP-0.03
Rot. Bonds1

About 5-acetyl-1H-pyrimidin-6-one

5-acetyl-1H-pyrimidin-6-one (PubChem CID 59395219) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 5-acetyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-acetyl-1H-pyrimidin-6-one
PubChem CID59395219
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name5-acetyl-1H-pyrimidin-6-one
SMILESCC(=O)c1cnc[nH]c1=O
InChIInChI=1S/C6H6N2O2/c1-4(9)5-2-7-3-8-6(5)10/h2-3H,1H3,(H,7,8,10)
InChIKeyNKDOOBNPHSUMKY-UHFFFAOYSA-N
XLogP-0.03
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1H-pyrimidin-6-one?
The IUPAC name of 5-acetyl-1H-pyrimidin-6-one (CID 59395219) is 5-acetyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-acetyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-acetyl-1H-pyrimidin-6-one is CC(=O)c1cnc[nH]c1=O.
What is the InChIKey of 5-acetyl-1H-pyrimidin-6-one?
The InChIKey is NKDOOBNPHSUMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-4(9)5-2-7-3-8-6(5)10/h2-3H,1H3,(H,7,8,10).
What are the key properties of 5-acetyl-1H-pyrimidin-6-one?
5-acetyl-1H-pyrimidin-6-one has a molecular weight of 138.13 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1H-pyrimidin-6-one is sourced from PubChem (CID 59395219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).