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

C25H25N3O2 — CID 137226386

IUPAC6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C25H25N3O2/c1-2-3-4-11-16-19-26-24-21(25(30)27-19)20(17-12-7-5-8-13-17)22(28-24)23(29)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3,(H2,26,27,28,30)
InChIKeyAVXZVWUYRVOHFZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.27
Rot. Bonds8

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

6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 137226386) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID137226386
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCCCCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C25H25N3O2/c1-2-3-4-11-16-19-26-24-21(25(30)27-19)20(17-12-7-5-8-13-17)22(28-24)23(29)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3,(H2,26,27,28,30)
InChIKeyAVXZVWUYRVOHFZ-UHFFFAOYSA-N
XLogP5.27
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
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
4-acetyl-3,5-dimethyl-N-(6-methylpyridin-2-yl)-1H-pyrrole-2-carboxamide
CID 5009129
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-(4-Bromobenzoyl)-5-(3,5-dibromophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136239471
6-Benzoyl-5-(3-bromophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136244483
5-(3,5-Dibromophenyl)-6-(4-fluorobenzoyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136244484

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 137226386) is 6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is CCCCCCc1nc2[nH]c(C(=O)c3ccccc3)c(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is AVXZVWUYRVOHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-2-3-4-11-16-19-26-24-21(25(30)27-19)20(17-12-7-5-8-13-17)22(28-24)23(29)18-14-9-6-10-15-18/h5-10,12-15H,2-4,11,16H2,1H3,(H2,26,27,28,30).
What are the key properties of 6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 399.49 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 137226386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).