ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate

C16H16ClN3O2 — CID 97305011

IUPACethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1N(C)C(Cl)=C2C=CN=C2N1c1ccccc1
InChIInChI=1S/C16H16ClN3O2/c1-3-22-16(21)15-19(2)13(17)12-9-10-18-14(12)20(15)11-7-5-4-6-8-11/h4-10,15H,3H2,1-2H3/t15-/m1/s1
InChIKeyHIFLQJSFBLYGEQ-OAHLLOKOSA-N
MW317.78 g/mol
LogP2.70
Rot. Bonds3

About ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate

ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate (PubChem CID 97305011) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
PubChem CID97305011
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Nameethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1N(C)C(Cl)=C2C=CN=C2N1c1ccccc1
InChIInChI=1S/C16H16ClN3O2/c1-3-22-16(21)15-19(2)13(17)12-9-10-18-14(12)20(15)11-7-5-4-6-8-11/h4-10,15H,3H2,1-2H3/t15-/m1/s1
InChIKeyHIFLQJSFBLYGEQ-OAHLLOKOSA-N
XLogP2.70
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-anilino-5-oxo-1,3-diphenylimidazolidine-2-carboxylate
CID 102027595
ethyl 4-oxo-2,3-diphenyl-1,3-thiazolidine-5-carboxylate
CID 117065587
diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
CID 101257938
ethyl 4-(hydroxyamino)-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 4996263
ethyl 3-phenyl-2H-azirine-2-carboxylate
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ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580
ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
ethyl 4-oxo-1-phenyl-3-phenylmethoxyazetidine-2-carboxylate
CID 102569820
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
ethyl 4-oxo-1-phenyl-2,3-dihydropyridine-2-carboxylate
CID 58819942
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
CID 11808800

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate (CID 97305011) is ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate is CCOC(=O)[C@@H]1N(C)C(Cl)=C2C=CN=C2N1c1ccccc1.
What is the InChIKey of ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
The InChIKey is HIFLQJSFBLYGEQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-3-22-16(21)15-19(2)13(17)12-9-10-18-14(12)20(15)11-7-5-4-6-8-11/h4-10,15H,3H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate?
ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate has a molecular weight of 317.78 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-chloro-3-methyl-1-phenyl-2H-pyrrolo[2,3-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 97305011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).