2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

C10H12N2O3 — CID 136866583

IUPAC2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCC(=O)c1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C10H12N2O3/c1-6(13)9-11-8-3-5-15-4-2-7(8)10(14)12-9/h2-5H2,1H3,(H,11,12,14)
InChIKeyOAPQDFFDNYWCAH-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.09
Rot. Bonds1

About 2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one

2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (PubChem CID 136866583) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
PubChem CID136866583
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
SMILESCC(=O)c1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C10H12N2O3/c1-6(13)9-11-8-3-5-15-4-2-7(8)10(14)12-9/h2-5H2,1H3,(H,11,12,14)
InChIKeyOAPQDFFDNYWCAH-UHFFFAOYSA-N
XLogP0.09
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid
CID 136699527
2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866602
2-(methylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696358
2-(oxan-4-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696313
2-[(1S)-1-(methylamino)ethyl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 137060794
4-methyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-2-one
CID 105432959
2-(2,4,6-trimethylphenyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696454
2-butyl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696247
2-(2-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-yl)acetic acid
CID 83862857
2-pyrrolidin-1-yl-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696263
2-(butan-2-ylsulfanylmethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 136696363
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135657716

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The IUPAC name of 2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one (CID 136866583) is 2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The canonical SMILES for 2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is CC(=O)c1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
The InChIKey is OAPQDFFDNYWCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-6(13)9-11-8-3-5-15-4-2-7(8)10(14)12-9/h2-5H2,1H3,(H,11,12,14).
What are the key properties of 2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one?
2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one has a molecular weight of 208.22 g/mol, XLogP of 0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 136866583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).