4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine

C12H9ClN2O2 — CID 116899243

IUPAC4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine
SMILESClCc1nccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H9ClN2O2/c13-6-12-14-4-3-9(15-12)8-1-2-10-11(5-8)17-7-16-10/h1-5H,6-7H2
InChIKeyMYNAUZBIBPPSBK-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.61
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine

4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine (PubChem CID 116899243) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine
PubChem CID116899243
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine
SMILESClCc1nccc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C12H9ClN2O2/c13-6-12-14-4-3-9(15-12)8-1-2-10-11(5-8)17-7-16-10/h1-5H,6-7H2
InChIKeyMYNAUZBIBPPSBK-UHFFFAOYSA-N
XLogP2.61
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.61
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 4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine (CID 116899243) is 4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine is ClCc1nccc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine?
The InChIKey is MYNAUZBIBPPSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2/c13-6-12-14-4-3-9(15-12)8-1-2-10-11(5-8)17-7-16-10/h1-5H,6-7H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine?
4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine has a molecular weight of 248.67 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(chloromethyl)pyrimidine is sourced from PubChem (CID 116899243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).