4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid

C15H10IN3O3 — CID 22482181

IUPAC4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(I)cc3c2=O)cc1
InChIInChI=1S/C15H10IN3O3/c16-13-5-11-12(6-17-13)18-8-19(14(11)20)7-9-1-3-10(4-2-9)15(21)22/h1-6,8H,7H2,(H,21,22)
InChIKeyHASHPJJRWOTVJD-UHFFFAOYSA-N
MW407.17 g/mol
LogP2.14
Rot. Bonds3

About 4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid

4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid (PubChem CID 22482181) has the molecular formula C15H10IN3O3 and a molecular weight of 407.17 g/mol. Its IUPAC name is 4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
PubChem CID22482181
Molecular FormulaC15H10IN3O3
Molecular Weight407.17 g/mol
Exact Mass406.98
IUPAC Name4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3cnc(I)cc3c2=O)cc1
InChIInChI=1S/C15H10IN3O3/c16-13-5-11-12(6-17-13)18-8-19(14(11)20)7-9-1-3-10(4-2-9)15(21)22/h1-6,8H,7H2,(H,21,22)
InChIKeyHASHPJJRWOTVJD-UHFFFAOYSA-N
XLogP2.14
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid (CID 22482181) is 4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3cnc(I)cc3c2=O)cc1.
What is the InChIKey of 4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid?
The InChIKey is HASHPJJRWOTVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IN3O3/c16-13-5-11-12(6-17-13)18-8-19(14(11)20)7-9-1-3-10(4-2-9)15(21)22/h1-6,8H,7H2,(H,21,22).
What are the key properties of 4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid?
4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid has a molecular weight of 407.17 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 22482181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).