3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one

C13H14IN3O — CID 113384371

IUPAC3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one
SMILESNc1ccc(CCCn2cncc(I)c2=O)cc1
InChIInChI=1S/C13H14IN3O/c14-12-8-16-9-17(13(12)18)7-1-2-10-3-5-11(15)6-4-10/h3-6,8-9H,1-2,7,15H2
InChIKeyJUZLDUBMCGKHFP-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.06
Rot. Bonds4

About 3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one

3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one (PubChem CID 113384371) has the molecular formula C13H14IN3O and a molecular weight of 355.18 g/mol. Its IUPAC name is 3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one
PubChem CID113384371
Molecular FormulaC13H14IN3O
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC Name3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one
SMILESNc1ccc(CCCn2cncc(I)c2=O)cc1
InChIInChI=1S/C13H14IN3O/c14-12-8-16-9-17(13(12)18)7-1-2-10-3-5-11(15)6-4-10/h3-6,8-9H,1-2,7,15H2
InChIKeyJUZLDUBMCGKHFP-UHFFFAOYSA-N
XLogP2.06
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one (CID 113384371) is 3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one is Nc1ccc(CCCn2cncc(I)c2=O)cc1.
What is the InChIKey of 3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one?
The InChIKey is JUZLDUBMCGKHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O/c14-12-8-16-9-17(13(12)18)7-1-2-10-3-5-11(15)6-4-10/h3-6,8-9H,1-2,7,15H2.
What are the key properties of 3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one?
3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one has a molecular weight of 355.18 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 113384371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).