3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one

C12H11Cl2N3O2 — CID 106994233

IUPAC3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C12H11Cl2N3O2/c1-7-5-10(18)17(12(15-7)19-2)6-8-3-4-9(13)16-11(8)14/h3-5H,6H2,1-2H3
InChIKeyCEIKUKCBINPOLN-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.31
Rot. Bonds3

About 3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one

3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 106994233) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
PubChem CID106994233
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C12H11Cl2N3O2/c1-7-5-10(18)17(12(15-7)19-2)6-8-3-4-9(13)16-11(8)14/h3-5H,6H2,1-2H3
InChIKeyCEIKUKCBINPOLN-UHFFFAOYSA-N
XLogP2.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one (CID 106994233) is 3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1Cc1ccc(Cl)nc1Cl.
What is the InChIKey of 3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is CEIKUKCBINPOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2/c1-7-5-10(18)17(12(15-7)19-2)6-8-3-4-9(13)16-11(8)14/h3-5H,6H2,1-2H3.
What are the key properties of 3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 300.15 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 106994233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).