3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one

C23H19ClN4O2 — CID 118953901

IUPAC3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one
SMILESCC(=O)c1ccccc1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C23H19ClN4O2/c1-13(19-12-15-11-16(24)7-8-20(15)27-22(19)30)26-23-25-10-9-21(28-23)18-6-4-3-5-17(18)14(2)29/h3-13H,1-2H3,(H,27,30)(H,25,26,28)/t13-/m0/s1
InChIKeyFEELFQNDKHPUJK-ZDUSSCGKSA-N
MW418.88 g/mol
LogP5.01
Rot. Bonds5

About 3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one

3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one (PubChem CID 118953901) has the molecular formula C23H19ClN4O2 and a molecular weight of 418.88 g/mol. Its IUPAC name is 3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one
PubChem CID118953901
Molecular FormulaC23H19ClN4O2
Molecular Weight418.88 g/mol
Exact Mass418.12
IUPAC Name3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one
SMILESCC(=O)c1ccccc1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C23H19ClN4O2/c1-13(19-12-15-11-16(24)7-8-20(15)27-22(19)30)26-23-25-10-9-21(28-23)18-6-4-3-5-17(18)14(2)29/h3-13H,1-2H3,(H,27,30)(H,25,26,28)/t13-/m0/s1
InChIKeyFEELFQNDKHPUJK-ZDUSSCGKSA-N
XLogP5.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one with MolForge

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Related Compounds

3-[1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 146221782
6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 146221783
2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 118953959
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953998
3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118954139
6-chloro-3-[1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146222010
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953697
6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 118953989
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 146222002
6-chloro-3-[1-[[4-(2-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146221954
6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953919
6-chloro-3-[(1S)-1-[[4-(1,1-dioxothiolan-2-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953613

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one?
The IUPAC name of 3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one (CID 118953901) is 3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one?
The canonical SMILES for 3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one is CC(=O)c1ccccc1-c1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1.
What is the InChIKey of 3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one?
The InChIKey is FEELFQNDKHPUJK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19ClN4O2/c1-13(19-12-15-11-16(24)7-8-20(15)27-22(19)30)26-23-25-10-9-21(28-23)18-6-4-3-5-17(18)14(2)29/h3-13H,1-2H3,(H,27,30)(H,25,26,28)/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one?
3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one has a molecular weight of 418.88 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one is sourced from PubChem (CID 118953901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).