ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate

C9H9N3O3 — CID 156591866

IUPACethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=CC2C(=O)NC=NC2=N1
InChIInChI=1S/C9H9N3O3/c1-2-15-9(14)6-3-5-7(12-6)10-4-11-8(5)13/h3-5H,2H2,1H3,(H,10,11,12,13)
InChIKeyGHYURUMIIKLKND-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.38
Rot. Bonds2

About ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate

ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 156591866) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID156591866
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Nameethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=CC2C(=O)NC=NC2=N1
InChIInChI=1S/C9H9N3O3/c1-2-15-9(14)6-3-5-7(12-6)10-4-11-8(5)13/h3-5H,2H2,1H3,(H,10,11,12,13)
InChIKeyGHYURUMIIKLKND-UHFFFAOYSA-N
XLogP-0.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-oxopyrazole-3-carboxylate
CID 19858287
ethyl 5-methyl-4-oxo-3,7a-dihydrocyclopenta[d]pyrimidine-6-carboxylate
CID 58763536
ethyl 1H-imidazole-5-carboxylate;molecular hydrogen
CID 164601521
ethyl 4-(1H-imidazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 143534682
ethyl 1,3a,6,6a-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 23529487
ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791
ethyl bicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 122519867
diethyl 4-methylcyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809203
ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 130005141
ethyl 2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 57152034
ethyl (3R,4R)-3,4-dimethyl-1,2,3,4-tetrahydropyridine-6-carboxylate
CID 134971013
ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate
CID 142832625

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 156591866) is ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=CC2C(=O)NC=NC2=N1.
What is the InChIKey of ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GHYURUMIIKLKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-2-15-9(14)6-3-5-7(12-6)10-4-11-8(5)13/h3-5H,2H2,1H3,(H,10,11,12,13).
What are the key properties of ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 207.19 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 156591866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).