1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one

C11H10ClN3O — CID 63205795

IUPAC1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(Cc2ccnc(Cl)c2)c1
InChIInChI=1S/C11H10ClN3O/c1-8-5-14-11(16)15(6-8)7-9-2-3-13-10(12)4-9/h2-6H,7H2,1H3
InChIKeyYFWAUHZYTRVJFR-UHFFFAOYSA-N
MW235.67 g/mol
LogP1.65
Rot. Bonds2

About 1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one

1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one (PubChem CID 63205795) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one
PubChem CID63205795
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(Cc2ccnc(Cl)c2)c1
InChIInChI=1S/C11H10ClN3O/c1-8-5-14-11(16)15(6-8)7-9-2-3-13-10(12)4-9/h2-6H,7H2,1H3
InChIKeyYFWAUHZYTRVJFR-UHFFFAOYSA-N
XLogP1.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 51.65
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 1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one (CID 63205795) is 1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(Cc2ccnc(Cl)c2)c1.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one?
The InChIKey is YFWAUHZYTRVJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-8-5-14-11(16)15(6-8)7-9-2-3-13-10(12)4-9/h2-6H,7H2,1H3.
What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one?
1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one has a molecular weight of 235.67 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 63205795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).