8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one

C20H19ClN6O — CID 146221826

IUPAC8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1ncn(-c2ccnc(N[C@@H](C)c3cc4cccc(Cl)c4[nH]c3=O)n2)c1C
InChIInChI=1S/C20H19ClN6O/c1-11-13(3)27(10-23-11)17-7-8-22-20(25-17)24-12(2)15-9-14-5-4-6-16(21)18(14)26-19(15)28/h4-10,12H,1-3H3,(H,26,28)(H,22,24,25)/t12-/m0/s1
InChIKeyAUTZTXBCBUDLJD-LBPRGKRZSA-N
MW394.87 g/mol
LogP3.95
Rot. Bonds4

About 8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one

8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 146221826) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
PubChem CID146221826
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1ncn(-c2ccnc(N[C@@H](C)c3cc4cccc(Cl)c4[nH]c3=O)n2)c1C
InChIInChI=1S/C20H19ClN6O/c1-11-13(3)27(10-23-11)17-7-8-22-20(25-17)24-12(2)15-9-14-5-4-6-16(21)18(14)26-19(15)28/h4-10,12H,1-3H3,(H,26,28)(H,22,24,25)/t12-/m0/s1
InChIKeyAUTZTXBCBUDLJD-LBPRGKRZSA-N
XLogP3.95
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.95
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-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (CID 146221826) is 8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is Cc1ncn(-c2ccnc(N[C@@H](C)c3cc4cccc(Cl)c4[nH]c3=O)n2)c1C.
What is the InChIKey of 8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The InChIKey is AUTZTXBCBUDLJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClN6O/c1-11-13(3)27(10-23-11)17-7-8-22-20(25-17)24-12(2)15-9-14-5-4-6-16(21)18(14)26-19(15)28/h4-10,12H,1-3H3,(H,26,28)(H,22,24,25)/t12-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
8-chloro-3-[(1S)-1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 394.87 g/mol, XLogP of 3.95, 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-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 146221826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).