ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate

C26H25N3O4 — CID 137226346

IUPACethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate
SMILESCCOC(=O)CCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C26H25N3O4/c1-2-33-20(30)16-10-9-15-19-27-25-22(26(32)28-19)21(17-11-5-3-6-12-17)23(29-25)24(31)18-13-7-4-8-14-18/h3-8,11-14H,2,9-10,15-16H2,1H3,(H2,27,28,29,32)
InChIKeySNDNQHZWBCHQQH-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.43
Rot. Bonds9

About ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate

ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate (PubChem CID 137226346) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate
PubChem CID137226346
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Nameethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate
SMILESCCOC(=O)CCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C26H25N3O4/c1-2-33-20(30)16-10-9-15-19-27-25-22(26(32)28-19)21(17-11-5-3-6-12-17)23(29-25)24(31)18-13-7-4-8-14-18/h3-8,11-14H,2,9-10,15-16H2,1H3,(H2,27,28,29,32)
InChIKeySNDNQHZWBCHQQH-UHFFFAOYSA-N
XLogP4.43
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-benzoyl-2-[3-(methylsulfanyl)propyl]-5-phenyl-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137226418
6-Benzoyl-2-pent-4-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136053645
6-Benzoyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219305
6-Benzoyl-5-(3-iodophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136244577
6-Benzoyl-2-methyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951107
6-Benzoyl-5-(3-chlorophenyl)-2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951110
6-Benzoyl-5-(3-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219306
6-Benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137189928
6-Benzoyl-2-pentyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226373
6-Benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226386
6-Benzoyl-2-heptyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226387
6-Benzoyl-2-pent-4-enyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226398

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate?
The IUPAC name of ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate (CID 137226346) is ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate.
What is the SMILES notation for ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate?
The canonical SMILES for ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate is CCOC(=O)CCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate?
The InChIKey is SNDNQHZWBCHQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-2-33-20(30)16-10-9-15-19-27-25-22(26(32)28-19)21(17-11-5-3-6-12-17)23(29-25)24(31)18-13-7-4-8-14-18/h3-8,11-14H,2,9-10,15-16H2,1H3,(H2,27,28,29,32).
What are the key properties of ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate?
ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate has a molecular weight of 443.50 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-benzoyl-4-oxo-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl)pentanoate is sourced from PubChem (CID 137226346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).