5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione

C14H22N2O3 — CID 80642910

IUPAC5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione
SMILESCCCCCCC(C)n1c(=O)[nH]cc(C(C)=O)c1=O
InChIInChI=1S/C14H22N2O3/c1-4-5-6-7-8-10(2)16-13(18)12(11(3)17)9-15-14(16)19/h9-10H,4-8H2,1-3H3,(H,15,19)
InChIKeyLFQUJQUNJVYYTG-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.27
Rot. Bonds7

About 5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione

5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 80642910) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID80642910
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione
SMILESCCCCCCC(C)n1c(=O)[nH]cc(C(C)=O)c1=O
InChIInChI=1S/C14H22N2O3/c1-4-5-6-7-8-10(2)16-13(18)12(11(3)17)9-15-14(16)19/h9-10H,4-8H2,1-3H3,(H,15,19)
InChIKeyLFQUJQUNJVYYTG-UHFFFAOYSA-N
XLogP2.27
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Acetyl-1-nonylpyrimidine-2,4-dione
CID 1815215
5-acetyl-1-(1-methylheptyl)-2,4(1H,3H)-pyrimidinedione
CID 4108328
5-Acetyl-1-octylpyrimidine-2,4-dione
CID 5090858
5-Acetyl-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 71755660
5-acetyl-1-[10-(5-acetyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)decyl]-2,4(1H,3H)-pyrimidinedione
CID 3656060
5-acetyl-1-decylpyrimidine-2,4(1H,3H)-dione
CID 1815357
5-acetyl-1-[7-(5-acetyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)heptyl]pyrimidine-2,4(1H,3H)-dione
CID 1815373
5-Acetyl-3-methyl-1-octan-2-ylpyrimidine-2,4-dione
CID 4196548
5-Acetyl-3-ethylpyrimidine-2,4(1h,3h)-dione
CID 80643763
5-acetyl-3-(4,4,4-trifluorobutan-2-yl)-1H-pyrimidine-2,4-dione
CID 114129735
5-acetyl-3-(5,5,5-trifluoropentyl)-1H-pyrimidine-2,4-dione
CID 115523017
5-acetyl-1-hexylpyrimidine-2,4(1H,3H)-dione
CID 56690069

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione (CID 80642910) is 5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione is CCCCCCC(C)n1c(=O)[nH]cc(C(C)=O)c1=O.
What is the InChIKey of 5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is LFQUJQUNJVYYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-5-6-7-8-10(2)16-13(18)12(11(3)17)9-15-14(16)19/h9-10H,4-8H2,1-3H3,(H,15,19).
What are the key properties of 5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione?
5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 266.34 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-octan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80642910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).