6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one

C12H9ClFIN2O2 — CID 114584029

IUPAC6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one
SMILESCOc1ccc(Cn2cnc(Cl)c(I)c2=O)cc1F
InChIInChI=1S/C12H9ClFIN2O2/c1-19-9-3-2-7(4-8(9)14)5-17-6-16-11(13)10(15)12(17)18/h2-4,6H,5H2,1H3
InChIKeyAQUKMTKEYUZWRR-UHFFFAOYSA-N
MW394.57 g/mol
LogP2.70
Rot. Bonds3

About 6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one

6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one (PubChem CID 114584029) has the molecular formula C12H9ClFIN2O2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one
PubChem CID114584029
Molecular FormulaC12H9ClFIN2O2
Molecular Weight394.57 g/mol
Exact Mass393.94
IUPAC Name6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one
SMILESCOc1ccc(Cn2cnc(Cl)c(I)c2=O)cc1F
InChIInChI=1S/C12H9ClFIN2O2/c1-19-9-3-2-7(4-8(9)14)5-17-6-16-11(13)10(15)12(17)18/h2-4,6H,5H2,1H3
InChIKeyAQUKMTKEYUZWRR-UHFFFAOYSA-N
XLogP2.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-3-[(3,4-dimethoxyphenyl)methyl]pyrimidin-4-one
CID 114583279
7-fluoro-3-[(3-fluoro-4-methoxyphenyl)methyl]quinazolin-4-one
CID 18099398
6-chloro-3-[(4-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585475
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82303624
6-chloro-5-iodo-3-(quinolin-6-ylmethyl)pyrimidin-4-one
CID 114583874
6-chloro-3-(furan-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114584111
5-amino-6-chloro-3-[(4-chloro-3-fluorophenyl)methyl]pyrimidin-4-one
CID 114012811
6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 114584062
1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595718
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-2-one
CID 113232235
3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one
CID 106269509
4-amino-1-[(3-fluoro-4-methoxyphenyl)methyl]pyridin-2-one
CID 82480154

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one (CID 114584029) is 6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one is COc1ccc(Cn2cnc(Cl)c(I)c2=O)cc1F.
What is the InChIKey of 6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is AQUKMTKEYUZWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFIN2O2/c1-19-9-3-2-7(4-8(9)14)5-17-6-16-11(13)10(15)12(17)18/h2-4,6H,5H2,1H3.
What are the key properties of 6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one?
6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 394.57 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 114584029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).