hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

C11H16N2O4 — CID 70521246

IUPAChexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C11H16N2O4/c1-2-3-4-5-6-17-10(15)8-7-9(14)13-11(16)12-8/h7H,2-6H2,1H3,(H2,12,13,14,16)
InChIKeyDZOWZIPXYRXFPS-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.80
Rot. Bonds6

About hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 70521246) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namehexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID70521246
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namehexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C11H16N2O4/c1-2-3-4-5-6-17-10(15)8-7-9(14)13-11(16)12-8/h7H,2-6H2,1H3,(H2,12,13,14,16)
InChIKeyDZOWZIPXYRXFPS-UHFFFAOYSA-N
XLogP0.80
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.80
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

3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23274332
octadecyl 4-oxo-1H-pyridine-2-carboxylate
CID 58805835
butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 88663781
butyl 1H-indole-2-carboxylate
CID 54052397
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
butyl 4-oxo-1H-pyridine-2-carboxylate
CID 90255267
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octyl 6-oxo-1H-pyridine-3-carboxylate
CID 139746456
pentyl 5-amino-8-butyl-4-oxo-1H-quinoline-2-carboxylate
CID 71393798
octyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 22731262

Frequently Asked Questions

What is the IUPAC name of hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 70521246) is hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is CCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is DZOWZIPXYRXFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-2-3-4-5-6-17-10(15)8-7-9(14)13-11(16)12-8/h7H,2-6H2,1H3,(H2,12,13,14,16).
What are the key properties of hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 70521246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).