ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

C17H19N3O3 — CID 163990243

IUPACethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CCc2nc(-c3cc(C)ccc3N)cc(=O)n21
InChIInChI=1S/C17H19N3O3/c1-3-23-17(22)14-6-7-15-19-13(9-16(21)20(14)15)11-8-10(2)4-5-12(11)18/h4-5,8-9,14H,3,6-7,18H2,1-2H3
InChIKeyTZYNKHPHXPTOES-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.85
Rot. Bonds3

About ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 163990243) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID163990243
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CCc2nc(-c3cc(C)ccc3N)cc(=O)n21
InChIInChI=1S/C17H19N3O3/c1-3-23-17(22)14-6-7-15-19-13(9-16(21)20(14)15)11-8-10(2)4-5-12(11)18/h4-5,8-9,14H,3,6-7,18H2,1-2H3
InChIKeyTZYNKHPHXPTOES-UHFFFAOYSA-N
XLogP1.85
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 163990243) is ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1CCc2nc(-c3cc(C)ccc3N)cc(=O)n21.
What is the InChIKey of ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is TZYNKHPHXPTOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-23-17(22)14-6-7-15-19-13(9-16(21)20(14)15)11-8-10(2)4-5-12(11)18/h4-5,8-9,14H,3,6-7,18H2,1-2H3.
What are the key properties of ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-5-methylphenyl)-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 163990243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).