3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one

C12H9ClFIN2O — CID 102858170

IUPAC3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cccc(Cl)c2F)c(=O)c1I
InChIInChI=1S/C12H9ClFIN2O/c1-7-11(15)12(18)17(6-16-7)5-8-3-2-4-9(13)10(8)14/h2-4,6H,5H2,1H3
InChIKeyUWOIAQQKDUDVIX-UHFFFAOYSA-N
MW378.57 g/mol
LogP3.00
Rot. Bonds2

About 3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one

3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 102858170) has the molecular formula C12H9ClFIN2O and a molecular weight of 378.57 g/mol. Its IUPAC name is 3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID102858170
Molecular FormulaC12H9ClFIN2O
Molecular Weight378.57 g/mol
Exact Mass377.94
IUPAC Name3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cccc(Cl)c2F)c(=O)c1I
InChIInChI=1S/C12H9ClFIN2O/c1-7-11(15)12(18)17(6-16-7)5-8-3-2-4-9(13)10(8)14/h2-4,6H,5H2,1H3
InChIKeyUWOIAQQKDUDVIX-UHFFFAOYSA-N
XLogP3.00
TPSA34.89 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 ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-3-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-one
CID 102858179
3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339985
4,5-dichloro-1-[(3-chloro-2-fluorophenyl)methyl]imidazole
CID 167943979
3-[(3,6-dichloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340007
6-chloro-3-[(2-chloro-6-fluorophenyl)methyl]-5-iodopyrimidin-4-one
CID 114584062
3-[(2-chloro-5-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66339788
3-[(6-amino-3-chloro-2-pyridinyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66342907
1-[(2,3-dichlorophenyl)methyl]-4,5-dimethylimidazole
CID 107091792
5-iodo-6-methyl-3-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-one
CID 82876264
3-[(4-chloro-2-nitrophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66340644
5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one
CID 66342435
3-[(5-amino-2-methoxyphenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66308455

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one (CID 102858170) is 3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(Cc2cccc(Cl)c2F)c(=O)c1I.
What is the InChIKey of 3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is UWOIAQQKDUDVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFIN2O/c1-7-11(15)12(18)17(6-16-7)5-8-3-2-4-9(13)10(8)14/h2-4,6H,5H2,1H3.
What are the key properties of 3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 378.57 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-fluorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 102858170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).