2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone

C8H9ClN2O2 — CID 122674156

IUPAC2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone
SMILESCOc1cc(C(=O)CCl)nc(C)n1
InChIInChI=1S/C8H9ClN2O2/c1-5-10-6(7(12)4-9)3-8(11-5)13-2/h3H,4H2,1-2H3
InChIKeyMBMGJTNOJWKTRV-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.22
Rot. Bonds3

About 2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone

2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone (PubChem CID 122674156) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is 2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone
PubChem CID122674156
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Name2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone
SMILESCOc1cc(C(=O)CCl)nc(C)n1
InChIInChI=1S/C8H9ClN2O2/c1-5-10-6(7(12)4-9)3-8(11-5)13-2/h3H,4H2,1-2H3
InChIKeyMBMGJTNOJWKTRV-UHFFFAOYSA-N
XLogP1.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone (CID 122674156) is 2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone is COc1cc(C(=O)CCl)nc(C)n1.
What is the InChIKey of 2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone?
The InChIKey is MBMGJTNOJWKTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-5-10-6(7(12)4-9)3-8(11-5)13-2/h3H,4H2,1-2H3.
What are the key properties of 2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone?
2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone has a molecular weight of 200.62 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(6-methoxy-2-methylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 122674156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).