ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate

C15H13N3O2 — CID 140987862

IUPACethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc3cncnc3[nH]2)cc1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)11-5-3-10(4-6-11)13-7-12-8-16-9-17-14(12)18-13/h3-9H,2H2,1H3,(H,16,17,18)
InChIKeyITJCCWMEQVLCMV-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.80
Rot. Bonds3

About ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate

ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate (PubChem CID 140987862) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
PubChem CID140987862
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Nameethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc3cncnc3[nH]2)cc1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)11-5-3-10(4-6-11)13-7-12-8-16-9-17-14(12)18-13/h3-9H,2H2,1H3,(H,16,17,18)
InChIKeyITJCCWMEQVLCMV-UHFFFAOYSA-N
XLogP2.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
5-(4-ethoxycarbonylphenyl)-1H-imidazole-2-carboxylic acid
CID 174389731
ethyl 2-(methylamino)azulene-6-carboxylate
CID 102001514
ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 69179720
ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate
CID 70278800
6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 150957046
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-6-carboxylate
CID 155209376
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
CID 23282758
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate?
The IUPAC name of ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate (CID 140987862) is ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate.
What is the SMILES notation for ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate?
The canonical SMILES for ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate is CCOC(=O)c1ccc(-c2cc3cncnc3[nH]2)cc1.
What is the InChIKey of ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate?
The InChIKey is ITJCCWMEQVLCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-2-20-15(19)11-5-3-10(4-6-11)13-7-12-8-16-9-17-14(12)18-13/h3-9H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate?
ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate has a molecular weight of 267.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate is sourced from PubChem (CID 140987862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).