benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate

C23H20N4O3 — CID 127046639

IUPACbenzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1
InChIInChI=1S/C23H20N4O3/c1-15(28)26-18-10-8-17(9-11-18)21-19-12-20(27(2)22(19)25-14-24-21)23(29)30-13-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,26,28)
InChIKeyWYIKAQNEFKSBPR-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.95
Rot. Bonds5

About benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate

benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 127046639) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID127046639
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Namebenzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1
InChIInChI=1S/C23H20N4O3/c1-15(28)26-18-10-8-17(9-11-18)21-19-12-20(27(2)22(19)25-14-24-21)23(29)30-13-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,26,28)
InChIKeyWYIKAQNEFKSBPR-UHFFFAOYSA-N
XLogP3.95
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 127046639) is benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate is CC(=O)Nc1ccc(-c2ncnc3c2cc(C(=O)OCc2ccccc2)n3C)cc1.
What is the InChIKey of benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WYIKAQNEFKSBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-15(28)26-18-10-8-17(9-11-18)21-19-12-20(27(2)22(19)25-14-24-21)23(29)30-13-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,26,28).
What are the key properties of benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate?
benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-acetamidophenyl)-7-methylpyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 127046639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).