3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

C10H14N2O4 — CID 23274332

IUPAC3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCC(C)CCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C10H14N2O4/c1-6(2)3-4-16-9(14)7-5-8(13)12-10(15)11-7/h5-6H,3-4H2,1-2H3,(H2,11,12,13,15)
InChIKeyZINBGHZIJDDWRP-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.27
Rot. Bonds4

About 3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 23274332) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID23274332
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCC(C)CCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C10H14N2O4/c1-6(2)3-4-16-9(14)7-5-8(13)12-10(15)11-7/h5-6H,3-4H2,1-2H3,(H2,11,12,13,15)
InChIKeyZINBGHZIJDDWRP-UHFFFAOYSA-N
XLogP0.27
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

hexyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 70521246
6-(2-methylpropanoyl)-1H-pyrimidine-2,4-dione
CID 58482877
3-methylbutyl 3-amino-1H-pyrazole-5-carboxylate
CID 64526036
trimethylstannyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 16709849
butanoyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 88663781
3-methylbutyl 4-sulfamoyl-1H-pyrrole-2-carboxylate
CID 65380855
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
[3-carboxy-2-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxypropyl]-trimethylazanium
CID 22450957
3-methylbutyl 2,5-dimethylfuran-3-carboxylate
CID 78832539
methyl 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate
CID 114284029
2,4-dioxo-N-[2-(propan-2-ylamino)ethyl]-1H-pyrimidine-6-carboxamide
CID 62659763
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;nickel
CID 174829099

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of 3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 23274332) is 3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for 3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for 3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is CC(C)CCOC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is ZINBGHZIJDDWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6(2)3-4-16-9(14)7-5-8(13)12-10(15)11-7/h5-6H,3-4H2,1-2H3,(H2,11,12,13,15).
What are the key properties of 3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 23274332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).