3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one

C18H14FIN2O2 — CID 21090103

IUPAC3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one
SMILESO=c1c(I)c(OCc2ccccc2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C18H14FIN2O2/c19-15-8-4-7-14(9-15)10-22-12-21-17(16(20)18(22)23)24-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2
InChIKeyHQOAUBNIKHCTNO-UHFFFAOYSA-N
MW436.22 g/mol
LogP3.61
Rot. Bonds5

About 3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one

3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one (PubChem CID 21090103) has the molecular formula C18H14FIN2O2 and a molecular weight of 436.22 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one
PubChem CID21090103
Molecular FormulaC18H14FIN2O2
Molecular Weight436.22 g/mol
Exact Mass436.01
IUPAC Name3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one
SMILESO=c1c(I)c(OCc2ccccc2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C18H14FIN2O2/c19-15-8-4-7-14(9-15)10-22-12-21-17(16(20)18(22)23)24-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2
InChIKeyHQOAUBNIKHCTNO-UHFFFAOYSA-N
XLogP3.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.22
LogP ≤ 53.61
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 3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one (CID 21090103) is 3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one is O=c1c(I)c(OCc2ccccc2)ncn1Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one?
The InChIKey is HQOAUBNIKHCTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FIN2O2/c19-15-8-4-7-14(9-15)10-22-12-21-17(16(20)18(22)23)24-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2.
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one?
3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one has a molecular weight of 436.22 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-5-iodo-6-phenylmethoxypyrimidin-4-one is sourced from PubChem (CID 21090103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).