2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one

C9H11ClN2O2 — CID 137272885

IUPAC2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one
SMILESCC1(C)OCc2c1nc(CCl)[nH]c2=O
InChIInChI=1S/C9H11ClN2O2/c1-9(2)7-5(4-14-9)8(13)12-6(3-10)11-7/h3-4H2,1-2H3,(H,11,12,13)
InChIKeyWGTLXQNGGIQMRC-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.27
Rot. Bonds1

About 2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one

2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one (PubChem CID 137272885) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one
PubChem CID137272885
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one
SMILESCC1(C)OCc2c1nc(CCl)[nH]c2=O
InChIInChI=1S/C9H11ClN2O2/c1-9(2)7-5(4-14-9)8(13)12-6(3-10)11-7/h3-4H2,1-2H3,(H,11,12,13)
InChIKeyWGTLXQNGGIQMRC-UHFFFAOYSA-N
XLogP1.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Chloromethyl)-7,8-dihydro-3H-pyrano[4,3-D]pyrimidin-4(5H)-one
CID 135741947
2,5,7-trimethyl-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one
CID 136442752
2,7-dimethyl-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one
CID 136442772
2-(1-Chloroethyl)-7,8-dihydro-3H-pyrano[4,3-d]pyrimidin-4(5H)-one
CID 136627253
2-Chloro-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one
CID 172576423
2,7,7-Trimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one
CID 172576459
ethane;2-methyl-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one
CID 172576466
2-(1-Chloroethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one
CID 137261811
2-Ethyl-5,5-dimethyl-3,7-dihydrofuro[3,4-d]pyrimidin-4-one
CID 137272882

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one (CID 137272885) is 2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one is CC1(C)OCc2c1nc(CCl)[nH]c2=O.
What is the InChIKey of 2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one?
The InChIKey is WGTLXQNGGIQMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-9(2)7-5(4-14-9)8(13)12-6(3-10)11-7/h3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one?
2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one has a molecular weight of 214.65 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-7,7-dimethyl-3,5-dihydrofuro[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137272885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).