3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid

C19H13N3O3 — CID 138543717

IUPAC3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccccc3)c3c(=O)[nH]cnc23)c1
InChIInChI=1S/C19H13N3O3/c23-18-17-16(20-11-21-18)15(10-22(17)14-7-2-1-3-8-14)12-5-4-6-13(9-12)19(24)25/h1-11H,(H,24,25)(H,20,21,23)
InChIKeyVZJWNZTXFPYLLE-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.08
Rot. Bonds3

About 3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid

3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid (PubChem CID 138543717) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid
PubChem CID138543717
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccccc3)c3c(=O)[nH]cnc23)c1
InChIInChI=1S/C19H13N3O3/c23-18-17-16(20-11-21-18)15(10-22(17)14-7-2-1-3-8-14)12-5-4-6-13(9-12)19(24)25/h1-11H,(H,24,25)(H,20,21,23)
InChIKeyVZJWNZTXFPYLLE-UHFFFAOYSA-N
XLogP3.08
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methylphenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 158755059
3-(3H-imidazo[4,5-c]pyridin-7-yl)benzoic acid
CID 162633785
3-(1-methyl-4-oxo-5-phenyl-3-pyridinyl)benzoic acid
CID 12879285
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 114585606
3-(2-hydroxyphenyl)benzoic acid;hydrochloride
CID 174448662
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-(1-methylimidazol-4-yl)benzoic acid
CID 82608062
5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-7-methyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 142556161
3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid
CID 177237060

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid?
The IUPAC name of 3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid (CID 138543717) is 3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid.
What is the SMILES notation for 3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid?
The canonical SMILES for 3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid is O=C(O)c1cccc(-c2cn(-c3ccccc3)c3c(=O)[nH]cnc23)c1.
What is the InChIKey of 3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid?
The InChIKey is VZJWNZTXFPYLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3/c23-18-17-16(20-11-21-18)15(10-22(17)14-7-2-1-3-8-14)12-5-4-6-13(9-12)19(24)25/h1-11H,(H,24,25)(H,20,21,23).
What are the key properties of 3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid?
3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid has a molecular weight of 331.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-5-phenyl-3H-pyrrolo[3,2-d]pyrimidin-7-yl)benzoic acid is sourced from PubChem (CID 138543717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).