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

C13H20N2O4 — CID 3086279

IUPACoctyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H20N2O4/c1-2-3-4-5-6-7-8-19-12(17)10-9-11(16)15-13(18)14-10/h9H,2-8H2,1H3,(H2,14,15,16,18)
InChIKeyJVCVWBZTXWYZSC-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.58
Rot. Bonds8

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

octyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 3086279) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is octyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameoctyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID3086279
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameoctyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H20N2O4/c1-2-3-4-5-6-7-8-19-12(17)10-9-11(16)15-13(18)14-10/h9H,2-8H2,1H3,(H2,14,15,16,18)
InChIKeyJVCVWBZTXWYZSC-UHFFFAOYSA-N
XLogP1.58
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.58
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

Orotic acid butyl ester
CID 73015
Hexyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 70521246
Ethyl orotate
CID 549450
Hexyl 5-amino-2,6-dihydroxy-4-pyrimidinecarboxylate
CID 387520
Hexadecyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate
CID 216233
heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 14407296
Decyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 14407298
1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid propyl ester
CID 23273875
Pentyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 23274331
3-Methylbutyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 23274332
Dodecyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate
CID 3024315
Propan-2-yl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 12488964

Frequently Asked Questions

What is the IUPAC name of octyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of octyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 3086279) is octyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for octyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for octyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is CCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of octyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is JVCVWBZTXWYZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-3-4-5-6-7-8-19-12(17)10-9-11(16)15-13(18)14-10/h9H,2-8H2,1H3,(H2,14,15,16,18).
What are the key properties of octyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
octyl 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 3086279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).