3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one

C14H10IN3O2 — CID 89049731

IUPAC3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one
SMILESNc1ccc(-c2cnc3c(O)c(I)ccn3c2=O)cc1
InChIInChI=1S/C14H10IN3O2/c15-11-5-6-18-13(12(11)19)17-7-10(14(18)20)8-1-3-9(16)4-2-8/h1-7,19H,16H2
InChIKeyDLKDSKMMTYUBMZ-UHFFFAOYSA-N
MW379.16 g/mol
LogP2.25
Rot. Bonds1

About 3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one

3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one (PubChem CID 89049731) has the molecular formula C14H10IN3O2 and a molecular weight of 379.16 g/mol. Its IUPAC name is 3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one
PubChem CID89049731
Molecular FormulaC14H10IN3O2
Molecular Weight379.16 g/mol
Exact Mass378.98
IUPAC Name3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one
SMILESNc1ccc(-c2cnc3c(O)c(I)ccn3c2=O)cc1
InChIInChI=1S/C14H10IN3O2/c15-11-5-6-18-13(12(11)19)17-7-10(14(18)20)8-1-3-9(16)4-2-8/h1-7,19H,16H2
InChIKeyDLKDSKMMTYUBMZ-UHFFFAOYSA-N
XLogP2.25
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one (CID 89049731) is 3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one is Nc1ccc(-c2cnc3c(O)c(I)ccn3c2=O)cc1.
What is the InChIKey of 3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DLKDSKMMTYUBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10IN3O2/c15-11-5-6-18-13(12(11)19)17-7-10(14(18)20)8-1-3-9(16)4-2-8/h1-7,19H,16H2.
What are the key properties of 3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one?
3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one has a molecular weight of 379.16 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-9-hydroxy-8-iodopyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 89049731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).