7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C18H12IN3O — CID 135419385

IUPAC7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(I)cc1
InChIInChI=1S/C18H12IN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
InChIKeyVOMBWPQHTDEALI-UHFFFAOYSA-N
MW413.22 g/mol
LogP3.99
Rot. Bonds2

About 7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135419385) has the molecular formula C18H12IN3O and a molecular weight of 413.22 g/mol. Its IUPAC name is 7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135419385
Molecular FormulaC18H12IN3O
Molecular Weight413.22 g/mol
Exact Mass413.00
IUPAC Name7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(I)cc1
InChIInChI=1S/C18H12IN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
InChIKeyVOMBWPQHTDEALI-UHFFFAOYSA-N
XLogP3.99
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylphenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 158755059
5-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 138556020
5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671191
N,N-dimethyl-4-[7-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
CID 135949441
N,N-dimethyl-4-[5-(4-methylphenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]benzenesulfonamide
CID 138555662
5-[4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 155247476
10-(4-iodophenyl)-12-phenyl-3,4,5,6,8,10-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 10503150
7-(4-fluorophenyl)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671456
5-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146671088
7-phenyl-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 166138098
dibenzyl [2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] phosphite
CID 138555911
tert-butyl N-[2-oxo-3-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]propyl]carbamate
CID 157238322

Frequently Asked Questions

What is the IUPAC name of 7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 135419385) is 7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(I)cc1.
What is the InChIKey of 7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is VOMBWPQHTDEALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12IN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23).
What are the key properties of 7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 413.22 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-iodophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135419385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).