5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one

C9H12Cl2N2O2 — CID 114583036

IUPAC5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one
SMILESCOCCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O2/c1-15-5-3-2-4-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyUHPGZNXZZVMYJP-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.98
Rot. Bonds5

About 5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one

5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one (PubChem CID 114583036) has the molecular formula C9H12Cl2N2O2 and a molecular weight of 251.11 g/mol. Its IUPAC name is 5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one
PubChem CID114583036
Molecular FormulaC9H12Cl2N2O2
Molecular Weight251.11 g/mol
Exact Mass250.03
IUPAC Name5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one
SMILESCOCCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O2/c1-15-5-3-2-4-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyUHPGZNXZZVMYJP-UHFFFAOYSA-N
XLogP1.98
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one (CID 114583036) is 5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one is COCCCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one?
The InChIKey is UHPGZNXZZVMYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O2/c1-15-5-3-2-4-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3.
What are the key properties of 5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one?
5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one has a molecular weight of 251.11 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(4-methoxybutyl)pyrimidin-4-one is sourced from PubChem (CID 114583036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).