3-butan-2-yl-6-chloropyrimidin-4-one

C8H11ClN2O — CID 114582204

IUPAC3-butan-2-yl-6-chloropyrimidin-4-one
SMILESCCC(C)n1cnc(Cl)cc1=O
InChIInChI=1S/C8H11ClN2O/c1-3-6(2)11-5-10-7(9)4-8(11)12/h4-6H,3H2,1-2H3
InChIKeyYDDNOXORQMEYFZ-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.87
Rot. Bonds2

About 3-butan-2-yl-6-chloropyrimidin-4-one

3-butan-2-yl-6-chloropyrimidin-4-one (PubChem CID 114582204) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 3-butan-2-yl-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-6-chloropyrimidin-4-one
PubChem CID114582204
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name3-butan-2-yl-6-chloropyrimidin-4-one
SMILESCCC(C)n1cnc(Cl)cc1=O
InChIInChI=1S/C8H11ClN2O/c1-3-6(2)11-5-10-7(9)4-8(11)12/h4-6H,3H2,1-2H3
InChIKeyYDDNOXORQMEYFZ-UHFFFAOYSA-N
XLogP1.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6-chloropyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-6-chloropyrimidin-4-one (CID 114582204) is 3-butan-2-yl-6-chloropyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-6-chloropyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-6-chloropyrimidin-4-one is CCC(C)n1cnc(Cl)cc1=O.
What is the InChIKey of 3-butan-2-yl-6-chloropyrimidin-4-one?
The InChIKey is YDDNOXORQMEYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-3-6(2)11-5-10-7(9)4-8(11)12/h4-6H,3H2,1-2H3.
What are the key properties of 3-butan-2-yl-6-chloropyrimidin-4-one?
3-butan-2-yl-6-chloropyrimidin-4-one has a molecular weight of 186.64 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6-chloropyrimidin-4-one is sourced from PubChem (CID 114582204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).