5,6-dichloro-3-hexylpyrimidin-4-one

C10H14Cl2N2O — CID 114583128

IUPAC5,6-dichloro-3-hexylpyrimidin-4-one
SMILESCCCCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H14Cl2N2O/c1-2-3-4-5-6-14-7-13-9(12)8(11)10(14)15/h7H,2-6H2,1H3
InChIKeyKJNOZYXNFWDNOW-UHFFFAOYSA-N
MW249.14 g/mol
LogP3.13
Rot. Bonds5

About 5,6-dichloro-3-hexylpyrimidin-4-one

5,6-dichloro-3-hexylpyrimidin-4-one (PubChem CID 114583128) has the molecular formula C10H14Cl2N2O and a molecular weight of 249.14 g/mol. Its IUPAC name is 5,6-dichloro-3-hexylpyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-hexylpyrimidin-4-one
PubChem CID114583128
Molecular FormulaC10H14Cl2N2O
Molecular Weight249.14 g/mol
Exact Mass248.05
IUPAC Name5,6-dichloro-3-hexylpyrimidin-4-one
SMILESCCCCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H14Cl2N2O/c1-2-3-4-5-6-14-7-13-9(12)8(11)10(14)15/h7H,2-6H2,1H3
InChIKeyKJNOZYXNFWDNOW-UHFFFAOYSA-N
XLogP3.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexylpyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-hexylpyrimidin-4-one (CID 114583128) is 5,6-dichloro-3-hexylpyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-hexylpyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-hexylpyrimidin-4-one is CCCCCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-hexylpyrimidin-4-one?
The InChIKey is KJNOZYXNFWDNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N2O/c1-2-3-4-5-6-14-7-13-9(12)8(11)10(14)15/h7H,2-6H2,1H3.
What are the key properties of 5,6-dichloro-3-hexylpyrimidin-4-one?
5,6-dichloro-3-hexylpyrimidin-4-one has a molecular weight of 249.14 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-hexylpyrimidin-4-one is sourced from PubChem (CID 114583128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).