8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one

C18H15ClN6O — CID 146221792

IUPAC8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
SMILESC[C@H](Nc1nccc(-n2ccnc2)n1)c1cc2cccc(Cl)c2[nH]c1=O
InChIInChI=1S/C18H15ClN6O/c1-11(13-9-12-3-2-4-14(19)16(12)24-17(13)26)22-18-21-6-5-15(23-18)25-8-7-20-10-25/h2-11H,1H3,(H,24,26)(H,21,22,23)/t11-/m0/s1
InChIKeyQGZJTSGGYWBTCR-NSHDSACASA-N
MW366.81 g/mol
LogP3.33
Rot. Bonds4

About 8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one

8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one (PubChem CID 146221792) has the molecular formula C18H15ClN6O and a molecular weight of 366.81 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
PubChem CID146221792
Molecular FormulaC18H15ClN6O
Molecular Weight366.81 g/mol
Exact Mass366.10
IUPAC Name8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
SMILESC[C@H](Nc1nccc(-n2ccnc2)n1)c1cc2cccc(Cl)c2[nH]c1=O
InChIInChI=1S/C18H15ClN6O/c1-11(13-9-12-3-2-4-14(19)16(12)24-17(13)26)22-18-21-6-5-15(23-18)25-8-7-20-10-25/h2-11H,1H3,(H,24,26)(H,21,22,23)/t11-/m0/s1
InChIKeyQGZJTSGGYWBTCR-NSHDSACASA-N
XLogP3.33
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one (CID 146221792) is 8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one is C[C@H](Nc1nccc(-n2ccnc2)n1)c1cc2cccc(Cl)c2[nH]c1=O.
What is the InChIKey of 8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
The InChIKey is QGZJTSGGYWBTCR-NSHDSACASA-N. The full InChI is InChI=1S/C18H15ClN6O/c1-11(13-9-12-3-2-4-14(19)16(12)24-17(13)26)22-18-21-6-5-15(23-18)25-8-7-20-10-25/h2-11H,1H3,(H,24,26)(H,21,22,23)/t11-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one has a molecular weight of 366.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[(4-imidazol-1-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 146221792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).