7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate

C14H17N3O4 — CID 66545093

IUPAC7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate
SMILESCCOC(=O)c1ncnc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C14H17N3O4/c1-5-20-12(18)10-9-6-7-17(11(9)16-8-15-10)13(19)21-14(2,3)4/h6-8H,5H2,1-4H3
InChIKeyXWJWIGDIHMKNHJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.39
Rot. Bonds2

About 7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate

7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate (PubChem CID 66545093) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate
PubChem CID66545093
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate
SMILESCCOC(=O)c1ncnc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C14H17N3O4/c1-5-20-12(18)10-9-6-7-17(11(9)16-8-15-10)13(19)21-14(2,3)4/h6-8H,5H2,1-4H3
InChIKeyXWJWIGDIHMKNHJ-UHFFFAOYSA-N
XLogP2.39
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate (CID 66545093) is 7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate is CCOC(=O)c1ncnc2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate?
The InChIKey is XWJWIGDIHMKNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-5-20-12(18)10-9-6-7-17(11(9)16-8-15-10)13(19)21-14(2,3)4/h6-8H,5H2,1-4H3.
What are the key properties of 7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate?
7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate has a molecular weight of 291.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 4-O-ethyl pyrrolo[2,3-d]pyrimidine-4,7-dicarboxylate is sourced from PubChem (CID 66545093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).