2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C9H11ClN2O2 — CID 136627253

IUPAC2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(Cl)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H11ClN2O2/c1-5(10)8-11-7-2-3-14-4-6(7)9(13)12-8/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyFFKVYFKRJRTHNY-UHFFFAOYSA-N
MW214.65 g/mol
LogP1.14
Rot. Bonds1

About 2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136627253) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136627253
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC Name2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESCC(Cl)c1nc2c(c(=O)[nH]1)COCC2
InChIInChI=1S/C9H11ClN2O2/c1-5(10)8-11-7-2-3-14-4-6(7)9(13)12-8/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyFFKVYFKRJRTHNY-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
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 2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136627253) is 2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is CC(Cl)c1nc2c(c(=O)[nH]1)COCC2.
What is the InChIKey of 2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is FFKVYFKRJRTHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-5(10)8-11-7-2-3-14-4-6(7)9(13)12-8/h5H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 214.65 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136627253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).