3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one

C9H13ClN2O3 — CID 58718637

IUPAC3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one
SMILESCC1=CN(C2COC(CCl)O2)CNC1=O
InChIInChI=1S/C9H13ClN2O3/c1-6-3-12(5-11-9(6)13)7-4-14-8(2-10)15-7/h3,7-8H,2,4-5H2,1H3,(H,11,13)
InChIKeyPFQMJXPEWKLION-UHFFFAOYSA-N
MW232.67 g/mol
LogP0.22
Rot. Bonds2

About 3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one

3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one (PubChem CID 58718637) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one.

Molecular Properties

Compound Name3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one
PubChem CID58718637
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one
SMILESCC1=CN(C2COC(CCl)O2)CNC1=O
InChIInChI=1S/C9H13ClN2O3/c1-6-3-12(5-11-9(6)13)7-4-14-8(2-10)15-7/h3,7-8H,2,4-5H2,1H3,(H,11,13)
InChIKeyPFQMJXPEWKLION-UHFFFAOYSA-N
XLogP0.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 50.22
H-Bond Donors ≤ 51
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 3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one?
The IUPAC name of 3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one (CID 58718637) is 3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one.
What is the SMILES notation for 3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one?
The canonical SMILES for 3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one is CC1=CN(C2COC(CCl)O2)CNC1=O.
What is the InChIKey of 3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one?
The InChIKey is PFQMJXPEWKLION-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3/c1-6-3-12(5-11-9(6)13)7-4-14-8(2-10)15-7/h3,7-8H,2,4-5H2,1H3,(H,11,13).
What are the key properties of 3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one?
3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one has a molecular weight of 232.67 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-1,3-dioxolan-4-yl]-5-methyl-1,2-dihydropyrimidin-6-one is sourced from PubChem (CID 58718637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).