4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one

C12H12ClN3O — CID 136974907

IUPAC4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(Nc1cc(=O)[nH]cn1)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O/c1-8(9-2-4-10(13)5-3-9)16-11-6-12(17)15-7-14-11/h2-8H,1H3,(H2,14,15,16,17)
InChIKeyOGVBZBTYCHUJLX-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.60
Rot. Bonds3

About 4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one

4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136974907) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136974907
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(Nc1cc(=O)[nH]cn1)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3O/c1-8(9-2-4-10(13)5-3-9)16-11-6-12(17)15-7-14-11/h2-8H,1H3,(H2,14,15,16,17)
InChIKeyOGVBZBTYCHUJLX-UHFFFAOYSA-N
XLogP2.60
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(4-methoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 137016530
4-[1-(4-chlorophenyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 136974910
4-[1-(4-chlorophenyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136974912
2-[1-(4-chlorophenyl)ethylamino]pyridine-4-carbonitrile
CID 55021440
4-(methylamino)-1H-pyrimidin-6-one
CID 135481447
4-(1-cyclopentylethylamino)-1H-pyrimidin-6-one
CID 136956697
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136956404
4-(1-cyclohexylethylamino)-1H-pyrimidin-6-one
CID 136956585
4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43107320
5-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136972346
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one (CID 136974907) is 4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one is CC(Nc1cc(=O)[nH]cn1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is OGVBZBTYCHUJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8(9-2-4-10(13)5-3-9)16-11-6-12(17)15-7-14-11/h2-8H,1H3,(H2,14,15,16,17).
What are the key properties of 4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one?
4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 249.70 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136974907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).