3-butyl-6-chloropyrimidin-4-one

C8H11ClN2O — CID 114582243

IUPAC3-butyl-6-chloropyrimidin-4-one
SMILESCCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C8H11ClN2O/c1-2-3-4-11-6-10-7(9)5-8(11)12/h5-6H,2-4H2,1H3
InChIKeyRGLQQTNHRNKDRS-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.70
Rot. Bonds3

About 3-butyl-6-chloropyrimidin-4-one

3-butyl-6-chloropyrimidin-4-one (PubChem CID 114582243) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 3-butyl-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-6-chloropyrimidin-4-one
PubChem CID114582243
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name3-butyl-6-chloropyrimidin-4-one
SMILESCCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C8H11ClN2O/c1-2-3-4-11-6-10-7(9)5-8(11)12/h5-6H,2-4H2,1H3
InChIKeyRGLQQTNHRNKDRS-UHFFFAOYSA-N
XLogP1.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Chloro-3-methylpyrimidin-4(3H)-one
CID 4366471
6-Chloro-3-((2,2-difluoro-1-methylcyclopropyl)methyl)-3,4-dihydropyrimidin-4-one
CID 165871494
6-Chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114581717
6-Chloro-3-(3-fluoropropyl)-2-methylpyrimidin-4-one
CID 114581954
6-Chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114582043
6-Chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114582148
6-Chloro-3-(2-fluoroethyl)pyrimidin-4-one
CID 114582310
6-Chloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114582396
6-Chloro-2-ethyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114584264
6-Chloro-2-ethyl-3-(2-fluoroethyl)pyrimidin-4-one
CID 114584391
6-Chloro-2-ethyl-3-(3-fluoropropyl)pyrimidin-4-one
CID 114584452
3-(2-Fluorobutyl)pyrimidin-4-one
CID 130679434

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-chloropyrimidin-4-one?
The IUPAC name of 3-butyl-6-chloropyrimidin-4-one (CID 114582243) is 3-butyl-6-chloropyrimidin-4-one.
What is the SMILES notation for 3-butyl-6-chloropyrimidin-4-one?
The canonical SMILES for 3-butyl-6-chloropyrimidin-4-one is CCCCn1cnc(Cl)cc1=O.
What is the InChIKey of 3-butyl-6-chloropyrimidin-4-one?
The InChIKey is RGLQQTNHRNKDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-2-3-4-11-6-10-7(9)5-8(11)12/h5-6H,2-4H2,1H3.
What are the key properties of 3-butyl-6-chloropyrimidin-4-one?
3-butyl-6-chloropyrimidin-4-one has a molecular weight of 186.64 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-chloropyrimidin-4-one is sourced from PubChem (CID 114582243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).