4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one

C10H9ClN2O2 — CID 136829218

IUPAC4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one
SMILESCc1occc1-c1nc(CCl)cc(=O)[nH]1
InChIInChI=1S/C10H9ClN2O2/c1-6-8(2-3-15-6)10-12-7(5-11)4-9(14)13-10/h2-4H,5H2,1H3,(H,12,13,14)
InChIKeyRMXBXJUWJMNIFL-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.08
Rot. Bonds2

About 4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one

4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one (PubChem CID 136829218) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one
PubChem CID136829218
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one
SMILESCc1occc1-c1nc(CCl)cc(=O)[nH]1
InChIInChI=1S/C10H9ClN2O2/c1-6-8(2-3-15-6)10-12-7(5-11)4-9(14)13-10/h2-4H,5H2,1H3,(H,12,13,14)
InChIKeyRMXBXJUWJMNIFL-UHFFFAOYSA-N
XLogP2.08
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one (CID 136829218) is 4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one is Cc1occc1-c1nc(CCl)cc(=O)[nH]1.
What is the InChIKey of 4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one?
The InChIKey is RMXBXJUWJMNIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-6-8(2-3-15-6)10-12-7(5-11)4-9(14)13-10/h2-4H,5H2,1H3,(H,12,13,14).
What are the key properties of 4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one?
4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one has a molecular weight of 224.65 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(2-methylfuran-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136829218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).