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

C11H9Cl2N3O — CID 106994118

IUPAC3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(Cl)nc2Cl)cn1
InChIInChI=1S/C11H9Cl2N3O/c1-7-4-10(17)16(6-14-7)5-8-2-3-9(12)15-11(8)13/h2-4,6H,5H2,1H3
InChIKeyISSLPIVUTLJYHI-UHFFFAOYSA-N
MW270.12 g/mol
LogP2.30
Rot. Bonds2

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

3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 106994118) has the molecular formula C11H9Cl2N3O and a molecular weight of 270.12 g/mol. Its IUPAC name is 3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one
PubChem CID106994118
Molecular FormulaC11H9Cl2N3O
Molecular Weight270.12 g/mol
Exact Mass269.01
IUPAC Name3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2ccc(Cl)nc2Cl)cn1
InChIInChI=1S/C11H9Cl2N3O/c1-7-4-10(17)16(6-14-7)5-8-2-3-9(12)15-11(8)13/h2-4,6H,5H2,1H3
InChIKeyISSLPIVUTLJYHI-UHFFFAOYSA-N
XLogP2.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one (CID 106994118) is 3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2ccc(Cl)nc2Cl)cn1.
What is the InChIKey of 3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is ISSLPIVUTLJYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O/c1-7-4-10(17)16(6-14-7)5-8-2-3-9(12)15-11(8)13/h2-4,6H,5H2,1H3.
What are the key properties of 3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one?
3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 270.12 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloro-3-pyridinyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 106994118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).