tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate

C9H12N2O5 — CID 90876047

IUPACtert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(O)cc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O5/c1-9(2,3)16-8(15)11-6(13)4-5(12)10-7(11)14/h4,13H,1-3H3,(H,10,12,14)
InChIKeyQVSHCPYVCOONOV-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.03
Rot. Bonds

About tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate

tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate (PubChem CID 90876047) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate
PubChem CID90876047
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Nametert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(O)cc(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O5/c1-9(2,3)16-8(15)11-6(13)4-5(12)10-7(11)14/h4,13H,1-3H3,(H,10,12,14)
InChIKeyQVSHCPYVCOONOV-UHFFFAOYSA-N
XLogP0.03
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(6-hydroxy-2,4-dioxopyrimidin-1-yl)piperidine-1-carboxylate
CID 91537808
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 59419963
tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate
CID 67236826
tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate
CID 102136452
tert-butyl 2,4-dihydroxypyrrole-1-carboxylate
CID 91283692
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
tert-butyl 6-(5-ethoxycarbonyl-2,4-dioxopyrimidin-1-yl)-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 90022397
tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate
CID 54078336
tert-butyl 4-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperazine-1-carboxylate
CID 137307991
tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 2802880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate (CID 90876047) is tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate is CC(C)(C)OC(=O)n1c(O)cc(=O)[nH]c1=O.
What is the InChIKey of tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate?
The InChIKey is QVSHCPYVCOONOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c1-9(2,3)16-8(15)11-6(13)4-5(12)10-7(11)14/h4,13H,1-3H3,(H,10,12,14).
What are the key properties of tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate?
tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate has a molecular weight of 228.20 g/mol, XLogP of 0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 90876047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).