4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one

C10H13ClN2O2 — CID 136886289

IUPAC4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(CC2CCOC2)[nH]1
InChIInChI=1S/C10H13ClN2O2/c11-5-8-4-10(14)13-9(12-8)3-7-1-2-15-6-7/h4,7H,1-3,5-6H2,(H,12,13,14)
InChIKeyDIKSMOWWGVNARH-UHFFFAOYSA-N
MW228.68 g/mol
LogP1.09
Rot. Bonds3

About 4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one

4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 136886289) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID136886289
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(CC2CCOC2)[nH]1
InChIInChI=1S/C10H13ClN2O2/c11-5-8-4-10(14)13-9(12-8)3-7-1-2-15-6-7/h4,7H,1-3,5-6H2,(H,12,13,14)
InChIKeyDIKSMOWWGVNARH-UHFFFAOYSA-N
XLogP1.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.09
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-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one (CID 136886289) is 4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one is O=c1cc(CCl)nc(CC2CCOC2)[nH]1.
What is the InChIKey of 4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is DIKSMOWWGVNARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c11-5-8-4-10(14)13-9(12-8)3-7-1-2-15-6-7/h4,7H,1-3,5-6H2,(H,12,13,14).
What are the key properties of 4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one?
4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 228.68 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136886289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).