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

C10H14N2O4 — CID 23274331

IUPACpentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C10H14N2O4/c1-2-3-4-5-16-9(14)7-6-8(13)12-10(15)11-7/h6H,2-5H2,1H3,(H2,11,12,13,15)
InChIKeyUHPVJJVSQLNELO-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.41
Rot. Bonds5

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

pentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 23274331) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is pentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID23274331
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namepentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C10H14N2O4/c1-2-3-4-5-16-9(14)7-6-8(13)12-10(15)11-7/h6H,2-5H2,1H3,(H2,11,12,13,15)
InChIKeyUHPVJJVSQLNELO-UHFFFAOYSA-N
XLogP0.41
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.41
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

Methyl 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate
CID 80257
Orotic acid butyl ester
CID 73015
Hexyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 70521246
Ethyl orotate
CID 549450
Octyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate
CID 3086279
Ethyl 1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
CID 130005141
Hexyl 5-amino-2,6-dihydroxy-4-pyrimidinecarboxylate
CID 387520
Uracil,2-bis(ethoxycarbonyl)ethenyl]-, cis-
CID 5468899
diethyl (E)-2-(2,4-dioxopyrimidin-1-yl)but-2-enedioate
CID 5468900
(2-(((1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidyl)carbonyl)oxy)ethyl)trimethylammonium
CID 86894
Hexadecyl 1,2,3,6-tetrahydro-2,6-dioxopyrimidine-4-carboxylate
CID 216233
heptyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 14407296

Frequently Asked Questions

What is the IUPAC name of pentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of pentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 23274331) is pentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for pentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for pentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is CCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of pentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is UHPVJJVSQLNELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-3-4-5-16-9(14)7-6-8(13)12-10(15)11-7/h6H,2-5H2,1H3,(H2,11,12,13,15).
What are the key properties of pentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
pentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 23274331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).