acetic acid;3-pentyl-1H-quinazoline-2,4-dione

C15H20N2O4 — CID 67872693

IUPACacetic acid;3-pentyl-1H-quinazoline-2,4-dione
SMILESCC(=O)O.CCCCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H16N2O2.C2H4O2/c1-2-3-6-9-15-12(16)10-7-4-5-8-11(10)14-13(15)17;1-2(3)4/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,17);1H3,(H,3,4)
InChIKeyJIZDZMWTXOZKJY-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.97
Rot. Bonds4

About acetic acid;3-pentyl-1H-quinazoline-2,4-dione

acetic acid;3-pentyl-1H-quinazoline-2,4-dione (PubChem CID 67872693) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is acetic acid;3-pentyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Nameacetic acid;3-pentyl-1H-quinazoline-2,4-dione
PubChem CID67872693
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameacetic acid;3-pentyl-1H-quinazoline-2,4-dione
SMILESCC(=O)O.CCCCCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C13H16N2O2.C2H4O2/c1-2-3-6-9-15-12(16)10-7-4-5-8-11(10)14-13(15)17;1-2(3)4/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,17);1H3,(H,3,4)
InChIKeyJIZDZMWTXOZKJY-UHFFFAOYSA-N
XLogP1.97
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-dioxo-1H-quinazolin-3-yl)-N-propylpentanamide
CID 119103654
3-[3-[4-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl-hexylamino]butylamino]propyl]-1H-quinazoline-2,4-dione;dihydrochloride
CID 142700143
N-[3-(2,4-dioxo-1H-quinazolin-3-yl)propyl]-N-[1-[3-(2,4-dioxo-1H-quinazolin-3-yl)propylamino]butyl]acetamide
CID 68780036
3-(2-methylsulfanylethyl)-1H-quinazoline-2,4-dione
CID 15165577
2-[6-(2,4-dioxo-1H-quinazolin-3-yl)hexanoylamino]-3-methylbutanoic acid
CID 4834295
3-[2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyldisulfanyl]ethyl]-1H-quinazoline-2,4-dione
CID 10411093
3-[4-(azepan-1-yl)-4-oxobutyl]-1H-quinazoline-2,4-dione
CID 4905579
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
4-(2,4-dioxo-1H-quinazolin-3-yl)-N-(1-methylpyrazol-3-yl)butanamide
CID 125432106
7-(4-methylpiperazine-1-carbonyl)-3-pentyl-1H-quinazoline-2,4-dione
CID 15992912
2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl 2,2-dimethylbutanoate
CID 59779886
3-(3-chlorobutyl)-1H-quinazoline-2,4-dione
CID 118691448

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-pentyl-1H-quinazoline-2,4-dione?
The IUPAC name of acetic acid;3-pentyl-1H-quinazoline-2,4-dione (CID 67872693) is acetic acid;3-pentyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for acetic acid;3-pentyl-1H-quinazoline-2,4-dione?
The canonical SMILES for acetic acid;3-pentyl-1H-quinazoline-2,4-dione is CC(=O)O.CCCCCn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of acetic acid;3-pentyl-1H-quinazoline-2,4-dione?
The InChIKey is JIZDZMWTXOZKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C2H4O2/c1-2-3-6-9-15-12(16)10-7-4-5-8-11(10)14-13(15)17;1-2(3)4/h4-5,7-8H,2-3,6,9H2,1H3,(H,14,17);1H3,(H,3,4).
What are the key properties of acetic acid;3-pentyl-1H-quinazoline-2,4-dione?
acetic acid;3-pentyl-1H-quinazoline-2,4-dione has a molecular weight of 292.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-pentyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 67872693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).