4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one

C11H9FIN3O — CID 136971147

IUPAC4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one
SMILESCc1c(F)cccc1Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H9FIN3O/c1-6-7(12)3-2-4-8(6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyDBEHFXLNMUDALA-UHFFFAOYSA-N
MW345.12 g/mol
LogP2.57
Rot. Bonds2

About 4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one

4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971147) has the molecular formula C11H9FIN3O and a molecular weight of 345.12 g/mol. Its IUPAC name is 4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one
PubChem CID136971147
Molecular FormulaC11H9FIN3O
Molecular Weight345.12 g/mol
Exact Mass344.98
IUPAC Name4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one
SMILESCc1c(F)cccc1Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H9FIN3O/c1-6-7(12)3-2-4-8(6)16-10-9(13)11(17)15-5-14-10/h2-5H,1H3,(H2,14,15,16,17)
InChIKeyDBEHFXLNMUDALA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one (CID 136971147) is 4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one is Cc1c(F)cccc1Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is DBEHFXLNMUDALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FIN3O/c1-6-7(12)3-2-4-8(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-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one?
4-(3-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-(3-fluoro-2-methylanilino)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).