ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C15H13N3O2 — CID 71599593

IUPACethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccccc3)c12
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)11-8-16-14-12(11)13(17-9-18-14)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,16,17,18)
InChIKeyLIODERMWZLOSSA-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.80
Rot. Bonds3

About ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599593) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599593
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Nameethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccccc3)c12
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)11-8-16-14-12(11)13(17-9-18-14)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,16,17,18)
InChIKeyLIODERMWZLOSSA-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

CID 118705186
CID 118705186
CID 11544170
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CID 21110084
CID 21110084
CID 71599594
CID 71599594
CID 89629876
CID 89629876
CID 56773892
CID 56773892
CID 122189152
CID 122189152
CID 122189162
CID 122189162
CID 11953130
CID 11953130
CID 159899797
CID 159899797
CID 71571570
CID 71571570
CID 71599327
CID 71599327

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599593) is ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3ccccc3)c12.
What is the InChIKey of ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is LIODERMWZLOSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-2-20-15(19)11-8-16-14-12(11)13(17-9-18-14)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate 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-phenyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).