4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one

C11H9FIN3O — CID 136970628

IUPAC4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one
SMILESCc1ccc(F)cc1Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H9FIN3O/c1-6-2-3-7(12)4-8(6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyPWSFDKHJOSYPKK-UHFFFAOYSA-N
MW345.12 g/mol
LogP2.57
Rot. Bonds2

About 4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one

4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136970628) has the molecular formula C11H9FIN3O and a molecular weight of 345.12 g/mol. Its IUPAC name is 4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136970628
Molecular FormulaC11H9FIN3O
Molecular Weight345.12 g/mol
Exact Mass344.98
IUPAC Name4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one
SMILESCc1ccc(F)cc1Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H9FIN3O/c1-6-2-3-7(12)4-8(6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyPWSFDKHJOSYPKK-UHFFFAOYSA-N
XLogP2.57
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.12
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one (CID 136970628) is 4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one is Cc1ccc(F)cc1Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is PWSFDKHJOSYPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FIN3O/c1-6-2-3-7(12)4-8(6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17).
What are the key properties of 4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 345.12 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136970628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).