4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile

C13H9FIN3O — CID 114014266

IUPAC4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1ncn(Cc2cc(F)ccc2C#N)c(=O)c1I
InChIInChI=1S/C13H9FIN3O/c1-8-12(15)13(19)18(7-17-8)6-10-4-11(14)3-2-9(10)5-16/h2-4,7H,6H2,1H3
InChIKeyQGTLKXLVNZQUDD-UHFFFAOYSA-N
MW369.14 g/mol
LogP2.22
Rot. Bonds2

About 4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile

4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 114014266) has the molecular formula C13H9FIN3O and a molecular weight of 369.14 g/mol. Its IUPAC name is 4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID114014266
Molecular FormulaC13H9FIN3O
Molecular Weight369.14 g/mol
Exact Mass368.98
IUPAC Name4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCc1ncn(Cc2cc(F)ccc2C#N)c(=O)c1I
InChIInChI=1S/C13H9FIN3O/c1-8-12(15)13(19)18(7-17-8)6-10-4-11(14)3-2-9(10)5-16/h2-4,7H,6H2,1H3
InChIKeyQGTLKXLVNZQUDD-UHFFFAOYSA-N
XLogP2.22
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile (CID 114014266) is 4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile is Cc1ncn(Cc2cc(F)ccc2C#N)c(=O)c1I.
What is the InChIKey of 4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is QGTLKXLVNZQUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FIN3O/c1-8-12(15)13(19)18(7-17-8)6-10-4-11(14)3-2-9(10)5-16/h2-4,7H,6H2,1H3.
What are the key properties of 4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile?
4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 369.14 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114014266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).