9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid

C16H14IN3O3 — CID 13292081

IUPAC9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCC1CC=C(Nc2cccc(I)c2)c2ncc(C(=O)O)c(=O)n21
InChIInChI=1S/C16H14IN3O3/c1-9-5-6-13(19-11-4-2-3-10(17)7-11)14-18-8-12(16(22)23)15(21)20(9)14/h2-4,6-9,19H,5H2,1H3,(H,22,23)
InChIKeyMWFKPURYNJHORE-UHFFFAOYSA-N
MW423.21 g/mol
LogP2.96
Rot. Bonds3

About 9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid

9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid (PubChem CID 13292081) has the molecular formula C16H14IN3O3 and a molecular weight of 423.21 g/mol. Its IUPAC name is 9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid
PubChem CID13292081
Molecular FormulaC16H14IN3O3
Molecular Weight423.21 g/mol
Exact Mass423.01
IUPAC Name9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCC1CC=C(Nc2cccc(I)c2)c2ncc(C(=O)O)c(=O)n21
InChIInChI=1S/C16H14IN3O3/c1-9-5-6-13(19-11-4-2-3-10(17)7-11)14-18-8-12(16(22)23)15(21)20(9)14/h2-4,6-9,19H,5H2,1H3,(H,22,23)
InChIKeyMWFKPURYNJHORE-UHFFFAOYSA-N
XLogP2.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid (CID 13292081) is 9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid is CC1CC=C(Nc2cccc(I)c2)c2ncc(C(=O)O)c(=O)n21.
What is the InChIKey of 9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid?
The InChIKey is MWFKPURYNJHORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O3/c1-9-5-6-13(19-11-4-2-3-10(17)7-11)14-18-8-12(16(22)23)15(21)20(9)14/h2-4,6-9,19H,5H2,1H3,(H,22,23).
What are the key properties of 9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid?
9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid has a molecular weight of 423.21 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-iodoanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 13292081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).