ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate

C11H12N2O3 — CID 58763536

IUPACethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=CC2N=CNC(=O)C2=C1C
InChIInChI=1S/C11H12N2O3/c1-3-16-11(15)7-4-8-9(6(7)2)10(14)13-5-12-8/h4-5,8H,3H2,1-2H3,(H,12,13,14)
InChIKeyJJUASRFQXBLLHX-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.33
Rot. Bonds2

About ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate (PubChem CID 58763536) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate
PubChem CID58763536
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Nameethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=CC2N=CNC(=O)C2=C1C
InChIInChI=1S/C11H12N2O3/c1-3-16-11(15)7-4-8-9(6(7)2)10(14)13-5-12-8/h4-5,8H,3H2,1-2H3,(H,12,13,14)
InChIKeyJJUASRFQXBLLHX-UHFFFAOYSA-N
XLogP0.33
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-acetyloxy-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 22890219
acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 90856246
ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 156591866
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate
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ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate
CID 117272850
ethyl 5-oxo-2H-thiepine-4-carboxylate
CID 172801638
ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135069663
diethyl cyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 66809592
ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate
CID 131075691
ethyl 4a,7a-dihydro-4H-furo[2,3-e]oxazine-3-carboxylate
CID 13033998
ethyl 5-hydroxy-6-oxo-2,3-dihydro-1H-pyridine-4-carboxylate
CID 54692116

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate (CID 58763536) is ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate is CCOC(=O)C1=CC2N=CNC(=O)C2=C1C.
What is the InChIKey of ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate?
The InChIKey is JJUASRFQXBLLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-3-16-11(15)7-4-8-9(6(7)2)10(14)13-5-12-8/h4-5,8H,3H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate has a molecular weight of 220.23 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58763536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).