6-chloro-3-(2-ethylhexyl)pyrimidin-4-one

C12H19ClN2O — CID 114582244

IUPAC6-chloro-3-(2-ethylhexyl)pyrimidin-4-one
SMILESCCCCC(CC)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C12H19ClN2O/c1-3-5-6-10(4-2)8-15-9-14-11(13)7-12(15)16/h7,9-10H,3-6,8H2,1-2H3
InChIKeyFAVRADLFZORSMS-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.11
Rot. Bonds6

About 6-chloro-3-(2-ethylhexyl)pyrimidin-4-one

6-chloro-3-(2-ethylhexyl)pyrimidin-4-one (PubChem CID 114582244) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 6-chloro-3-(2-ethylhexyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-ethylhexyl)pyrimidin-4-one
PubChem CID114582244
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name6-chloro-3-(2-ethylhexyl)pyrimidin-4-one
SMILESCCCCC(CC)Cn1cnc(Cl)cc1=O
InChIInChI=1S/C12H19ClN2O/c1-3-5-6-10(4-2)8-15-9-14-11(13)7-12(15)16/h7,9-10H,3-6,8H2,1-2H3
InChIKeyFAVRADLFZORSMS-UHFFFAOYSA-N
XLogP3.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-Ethylhexyl)-5-iodopyrimidin-4-one
CID 66310133
6-(4-Chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713683
6-Chloro-3-(2-methylpropyl)pyrimidin-4-one
CID 112547284
6-Chloro-2-ethyl-3-(2-ethylhexyl)pyrimidin-4-one
CID 113604509
6-Chloro-3-(cyclohexylmethyl)-2-cyclopropylpyrimidin-4-one
CID 113604577
6-Chloro-3-octyl-2-propan-2-ylpyrimidin-4-one
CID 113604590
6-Chloro-3-heptyl-2-propan-2-ylpyrimidin-4-one
CID 113604609
6-Chloro-3-(cyclohexylmethyl)-2-propan-2-ylpyrimidin-4-one
CID 113604628
6-Chloro-3-(2,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114201135
6-Chloro-3-(4,4-dimethylpentyl)-2-propan-2-ylpyrimidin-4-one
CID 114210085
6-Chloro-3-(2-ethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581603
6-Chloro-3-(4-ethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581649

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-ethylhexyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-ethylhexyl)pyrimidin-4-one (CID 114582244) is 6-chloro-3-(2-ethylhexyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-ethylhexyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-ethylhexyl)pyrimidin-4-one is CCCCC(CC)Cn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(2-ethylhexyl)pyrimidin-4-one?
The InChIKey is FAVRADLFZORSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-3-5-6-10(4-2)8-15-9-14-11(13)7-12(15)16/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 6-chloro-3-(2-ethylhexyl)pyrimidin-4-one?
6-chloro-3-(2-ethylhexyl)pyrimidin-4-one has a molecular weight of 242.75 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-ethylhexyl)pyrimidin-4-one is sourced from PubChem (CID 114582244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).