5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one

C11H15Cl2N3O — CID 136972158

IUPAC5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCCC2CCl)c1Cl
InChIInChI=1S/C11H15Cl2N3O/c12-6-8-4-2-1-3-5-16(8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17)
InChIKeyGPKWWFZATZFMDZ-UHFFFAOYSA-N
MW276.17 g/mol
LogP2.41
Rot. Bonds2

About 5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one

5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one (PubChem CID 136972158) has the molecular formula C11H15Cl2N3O and a molecular weight of 276.17 g/mol. Its IUPAC name is 5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one
PubChem CID136972158
Molecular FormulaC11H15Cl2N3O
Molecular Weight276.17 g/mol
Exact Mass275.06
IUPAC Name5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCCC2CCl)c1Cl
InChIInChI=1S/C11H15Cl2N3O/c12-6-8-4-2-1-3-5-16(8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17)
InChIKeyGPKWWFZATZFMDZ-UHFFFAOYSA-N
XLogP2.41
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.41
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 5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one (CID 136972158) is 5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCCCC2CCl)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one?
The InChIKey is GPKWWFZATZFMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2N3O/c12-6-8-4-2-1-3-5-16(8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17).
What are the key properties of 5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one?
5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one has a molecular weight of 276.17 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(chloromethyl)azepan-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136972158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).