4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one

C10H14ClN3O — CID 135978506

IUPAC4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(N2CCCCC2)[nH]1
InChIInChI=1S/C10H14ClN3O/c11-7-8-6-9(15)13-10(12-8)14-4-2-1-3-5-14/h6H,1-5,7H2,(H,12,13,15)
InChIKeyOXQBIPGWOYOWNZ-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.50
Rot. Bonds2

About 4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one

4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one (PubChem CID 135978506) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is 4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
PubChem CID135978506
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESO=c1cc(CCl)nc(N2CCCCC2)[nH]1
InChIInChI=1S/C10H14ClN3O/c11-7-8-6-9(15)13-10(12-8)14-4-2-1-3-5-14/h6H,1-5,7H2,(H,12,13,15)
InChIKeyOXQBIPGWOYOWNZ-UHFFFAOYSA-N
XLogP1.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.50
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-piperidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one (CID 135978506) is 4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one is O=c1cc(CCl)nc(N2CCCCC2)[nH]1.
What is the InChIKey of 4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is OXQBIPGWOYOWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c11-7-8-6-9(15)13-10(12-8)14-4-2-1-3-5-14/h6H,1-5,7H2,(H,12,13,15).
What are the key properties of 4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one?
4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 227.69 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135978506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).