4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine

C12H9ClFIN2O — CID 66312624

IUPAC4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine
SMILESCOc1ccc(-c2nc(C)c(I)c(Cl)n2)cc1F
InChIInChI=1S/C12H9ClFIN2O/c1-6-10(15)11(13)17-12(16-6)7-3-4-9(18-2)8(14)5-7/h3-5H,1-2H3
InChIKeyBLPSEQRZHVARPX-UHFFFAOYSA-N
MW378.57 g/mol
LogP3.86
Rot. Bonds2

About 4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine

4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine (PubChem CID 66312624) has the molecular formula C12H9ClFIN2O and a molecular weight of 378.57 g/mol. Its IUPAC name is 4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine
PubChem CID66312624
Molecular FormulaC12H9ClFIN2O
Molecular Weight378.57 g/mol
Exact Mass377.94
IUPAC Name4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine
SMILESCOc1ccc(-c2nc(C)c(I)c(Cl)n2)cc1F
InChIInChI=1S/C12H9ClFIN2O/c1-6-10(15)11(13)17-12(16-6)7-3-4-9(18-2)8(14)5-7/h3-5H,1-2H3
InChIKeyBLPSEQRZHVARPX-UHFFFAOYSA-N
XLogP3.86
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
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-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine?
The IUPAC name of 4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine (CID 66312624) is 4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine.
What is the SMILES notation for 4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine?
The canonical SMILES for 4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine is COc1ccc(-c2nc(C)c(I)c(Cl)n2)cc1F.
What is the InChIKey of 4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine?
The InChIKey is BLPSEQRZHVARPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFIN2O/c1-6-10(15)11(13)17-12(16-6)7-3-4-9(18-2)8(14)5-7/h3-5H,1-2H3.
What are the key properties of 4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine?
4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine has a molecular weight of 378.57 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-fluoro-4-methoxyphenyl)-5-iodo-6-methylpyrimidine is sourced from PubChem (CID 66312624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).