(6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C17H19N3O3 — CID 118106174

IUPAC(6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCCc1c(-c2cc(C)ccc2N)nc2n(c1=O)[C@H](C(=O)O)CC2
InChIInChI=1S/C17H19N3O3/c1-3-10-15(11-8-9(2)4-5-12(11)18)19-14-7-6-13(17(22)23)20(14)16(10)21/h4-5,8,13H,3,6-7,18H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyQGWIIBSPQMFOFP-ZDUSSCGKSA-N
MW313.36 g/mol
LogP1.94
Rot. Bonds3

About (6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

(6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 118106174) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID118106174
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCCc1c(-c2cc(C)ccc2N)nc2n(c1=O)[C@H](C(=O)O)CC2
InChIInChI=1S/C17H19N3O3/c1-3-10-15(11-8-9(2)4-5-12(11)18)19-14-7-6-13(17(22)23)20(14)16(10)21/h4-5,8,13H,3,6-7,18H2,1-2H3,(H,22,23)/t13-/m0/s1
InChIKeyQGWIIBSPQMFOFP-ZDUSSCGKSA-N
XLogP1.94
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of (6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 118106174) is (6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for (6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CCc1c(-c2cc(C)ccc2N)nc2n(c1=O)[C@H](C(=O)O)CC2.
What is the InChIKey of (6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is QGWIIBSPQMFOFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-3-10-15(11-8-9(2)4-5-12(11)18)19-14-7-6-13(17(22)23)20(14)16(10)21/h4-5,8,13H,3,6-7,18H2,1-2H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
(6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(2-amino-5-methylphenyl)-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 118106174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).