5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one

C11H10IN3O2 — CID 66308851

IUPAC5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one
SMILESCOc1cccc(Cn2cncc(I)c2=O)n1
InChIInChI=1S/C11H10IN3O2/c1-17-10-4-2-3-8(14-10)6-15-7-13-5-9(12)11(15)16/h2-5,7H,6H2,1H3
InChIKeyBFRAJBDSKTVRNM-UHFFFAOYSA-N
MW343.12 g/mol
LogP1.30
Rot. Bonds3

About 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one

5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one (PubChem CID 66308851) has the molecular formula C11H10IN3O2 and a molecular weight of 343.12 g/mol. Its IUPAC name is 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one
PubChem CID66308851
Molecular FormulaC11H10IN3O2
Molecular Weight343.12 g/mol
Exact Mass342.98
IUPAC Name5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one
SMILESCOc1cccc(Cn2cncc(I)c2=O)n1
InChIInChI=1S/C11H10IN3O2/c1-17-10-4-2-3-8(14-10)6-15-7-13-5-9(12)11(15)16/h2-5,7H,6H2,1H3
InChIKeyBFRAJBDSKTVRNM-UHFFFAOYSA-N
XLogP1.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one (CID 66308851) is 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one is COc1cccc(Cn2cncc(I)c2=O)n1.
What is the InChIKey of 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one?
The InChIKey is BFRAJBDSKTVRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3O2/c1-17-10-4-2-3-8(14-10)6-15-7-13-5-9(12)11(15)16/h2-5,7H,6H2,1H3.
What are the key properties of 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one?
5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one has a molecular weight of 343.12 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[(6-methoxy-2-pyridinyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66308851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).