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

C11H9ClIN3O — CID 79241250

IUPAC3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1cccc(Cl)n1
InChIInChI=1S/C11H9ClIN3O/c1-7-14-5-9(13)11(17)16(7)6-8-3-2-4-10(12)15-8/h2-5H,6H2,1H3
InChIKeyXFAVQJUUTYCLLO-UHFFFAOYSA-N
MW361.57 g/mol
LogP2.25
Rot. Bonds2

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

3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 79241250) has the molecular formula C11H9ClIN3O and a molecular weight of 361.57 g/mol. Its IUPAC name is 3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID79241250
Molecular FormulaC11H9ClIN3O
Molecular Weight361.57 g/mol
Exact Mass360.95
IUPAC Name3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1cccc(Cl)n1
InChIInChI=1S/C11H9ClIN3O/c1-7-14-5-9(13)11(17)16(7)6-8-3-2-4-10(12)15-8/h2-5H,6H2,1H3
InChIKeyXFAVQJUUTYCLLO-UHFFFAOYSA-N
XLogP2.25
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 79241250) is 3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1cccc(Cl)n1.
What is the InChIKey of 3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is XFAVQJUUTYCLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClIN3O/c1-7-14-5-9(13)11(17)16(7)6-8-3-2-4-10(12)15-8/h2-5H,6H2,1H3.
What are the key properties of 3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 361.57 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-pyridinyl)methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 79241250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).