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

C8H9ClN2O2 — CID 135741947

IUPAC2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2c1COCC2
InChIInChI=1S/C8H9ClN2O2/c9-3-7-10-6-1-2-13-4-5(6)8(12)11-7/h1-4H2,(H,10,11,12)
InChIKeyRPZAUKYBUXOJNX-UHFFFAOYSA-N
MW200.62 g/mol
LogP0.58
Rot. Bonds1

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

2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 135741947) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is 2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID135741947
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Name2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2c1COCC2
InChIInChI=1S/C8H9ClN2O2/c9-3-7-10-6-1-2-13-4-5(6)8(12)11-7/h1-4H2,(H,10,11,12)
InChIKeyRPZAUKYBUXOJNX-UHFFFAOYSA-N
XLogP0.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 50.58
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-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 135741947) is 2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(CCl)nc2c1COCC2.
What is the InChIKey of 2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is RPZAUKYBUXOJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c9-3-7-10-6-1-2-13-4-5(6)8(12)11-7/h1-4H2,(H,10,11,12).
What are the key properties of 2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 200.62 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135741947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).