6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C23H17N3O2 — CID 137189928

IUPAC6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESC#CCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C23H17N3O2/c1-2-3-14-17-24-22-19(23(28)25-17)18(15-10-6-4-7-11-15)20(26-22)21(27)16-12-8-5-9-13-16/h1,4-13H,3,14H2,(H2,24,25,26,28)
InChIKeyFESMUCYQHCPQLP-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.71
Rot. Bonds5

About 6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137189928) has the molecular formula C23H17N3O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137189928
Molecular FormulaC23H17N3O2
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESC#CCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C23H17N3O2/c1-2-3-14-17-24-22-19(23(28)25-17)18(15-10-6-4-7-11-15)20(26-22)21(27)16-12-8-5-9-13-16/h1,4-13H,3,14H2,(H2,24,25,26,28)
InChIKeyFESMUCYQHCPQLP-UHFFFAOYSA-N
XLogP3.71
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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
2-Amino-5,6-Diphenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566678
2-Amino-5-Phenethyl-6-Phenyl-3h-Pyrrolo[2,3-D]pyrimidin-4(7h)-One
CID 135566680
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-(3,5-dibromophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219307
6-Benzoyl-5-(3-chlorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136239337
3-(6-Benzoyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
CID 136239470
6-Benzoyl-5-(3-bromophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136244483
6-Benzoyl-5-(3-iodophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136244577
6-Benzoyl-5-pyridin-3-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136246732
6-Benzoyl-2-methyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951107

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 137189928) is 6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is C#CCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is FESMUCYQHCPQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2/c1-2-3-14-17-24-22-19(23(28)25-17)18(15-10-6-4-7-11-15)20(26-22)21(27)16-12-8-5-9-13-16/h1,4-13H,3,14H2,(H2,24,25,26,28).
What are the key properties of 6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 367.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2-but-3-ynyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137189928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).