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

C13H21ClN2O — CID 114581816

IUPAC6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one
SMILESCCCCC(CC)Cn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C13H21ClN2O/c1-4-6-7-11(5-2)9-16-10(3)15-12(14)8-13(16)17/h8,11H,4-7,9H2,1-3H3
InChIKeyQYNGUHAXGKGAAI-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.42
Rot. Bonds6

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

6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one (PubChem CID 114581816) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one
PubChem CID114581816
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one
SMILESCCCCC(CC)Cn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C13H21ClN2O/c1-4-6-7-11(5-2)9-16-10(3)15-12(14)8-13(16)17/h8,11H,4-7,9H2,1-3H3
InChIKeyQYNGUHAXGKGAAI-UHFFFAOYSA-N
XLogP3.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Chloro-3-[(3,3-difluorocyclohexyl)methyl]-2-methylpyrimidin-4-one
CID 114224996
6-Chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-ethylpyrimidin-4-one
CID 114224999
6-Chloro-3-[(3,3-difluorocyclopentyl)methyl]-2-propan-2-ylpyrimidin-4-one
CID 114225000
10-ethyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 20488290
2-(Cyclohexylmethyl)-3-ethylpyrimidin-4-one
CID 59164977
2-Cyclohexyl-6-hydroxy-3-pentylpyrimidin-4-one
CID 136364428
2-Dodecan-5-yl-3-methylpyrimidin-4-one
CID 166968079
3-(2-Ethylhexyl)-5-iodo-2-methylpyrimidin-4-one
CID 66341610
6-(4-Chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713682
6-(4-Chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713686
6-(4-Chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713688
6-Chloro-3-hept-6-enyl-2-propan-2-ylpyrimidin-4-one
CID 107010015

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one (CID 114581816) is 6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one is CCCCC(CC)Cn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one?
The InChIKey is QYNGUHAXGKGAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-4-6-7-11(5-2)9-16-10(3)15-12(14)8-13(16)17/h8,11H,4-7,9H2,1-3H3.
What are the key properties of 6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one?
6-chloro-3-(2-ethylhexyl)-2-methylpyrimidin-4-one has a molecular weight of 256.78 g/mol, XLogP of 3.42, 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)-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).