6-chloro-3-decyl-2-ethylpyrimidin-4-one

C16H27ClN2O — CID 114584471

IUPAC6-chloro-3-decyl-2-ethylpyrimidin-4-one
SMILESCCCCCCCCCCn1c(CC)nc(Cl)cc1=O
InChIInChI=1S/C16H27ClN2O/c1-3-5-6-7-8-9-10-11-12-19-15(4-2)18-14(17)13-16(19)20/h13H,3-12H2,1-2H3
InChIKeyQODVIMABQPIUJF-UHFFFAOYSA-N
MW298.86 g/mol
LogP4.60
Rot. Bonds10

About 6-chloro-3-decyl-2-ethylpyrimidin-4-one

6-chloro-3-decyl-2-ethylpyrimidin-4-one (PubChem CID 114584471) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 6-chloro-3-decyl-2-ethylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-decyl-2-ethylpyrimidin-4-one
PubChem CID114584471
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name6-chloro-3-decyl-2-ethylpyrimidin-4-one
SMILESCCCCCCCCCCn1c(CC)nc(Cl)cc1=O
InChIInChI=1S/C16H27ClN2O/c1-3-5-6-7-8-9-10-11-12-19-15(4-2)18-14(17)13-16(19)20/h13H,3-12H2,1-2H3
InChIKeyQODVIMABQPIUJF-UHFFFAOYSA-N
XLogP4.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 54.60
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 6-chloro-3-decyl-2-ethylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-decyl-2-ethylpyrimidin-4-one (CID 114584471) is 6-chloro-3-decyl-2-ethylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-decyl-2-ethylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-decyl-2-ethylpyrimidin-4-one is CCCCCCCCCCn1c(CC)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-decyl-2-ethylpyrimidin-4-one?
The InChIKey is QODVIMABQPIUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-3-5-6-7-8-9-10-11-12-19-15(4-2)18-14(17)13-16(19)20/h13H,3-12H2,1-2H3.
What are the key properties of 6-chloro-3-decyl-2-ethylpyrimidin-4-one?
6-chloro-3-decyl-2-ethylpyrimidin-4-one has a molecular weight of 298.86 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-decyl-2-ethylpyrimidin-4-one is sourced from PubChem (CID 114584471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).