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

C20H23ClN4O3S — CID 118953733

IUPAC6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCC(C)CS(=O)(=O)Cc1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C20H23ClN4O3S/c1-12(2)10-29(27,28)11-16-6-7-22-20(24-16)23-13(3)17-9-14-8-15(21)4-5-18(14)25-19(17)26/h4-9,12-13H,10-11H2,1-3H3,(H,25,26)(H,22,23,24)/t13-/m0/s1
InChIKeyYLLMKQNZHYPHDJ-ZDUSSCGKSA-N
MW434.95 g/mol
LogP3.72
Rot. Bonds7

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

6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 118953733) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
PubChem CID118953733
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCC(C)CS(=O)(=O)Cc1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C20H23ClN4O3S/c1-12(2)10-29(27,28)11-16-6-7-22-20(24-16)23-13(3)17-9-14-8-15(21)4-5-18(14)25-19(17)26/h4-9,12-13H,10-11H2,1-3H3,(H,25,26)(H,22,23,24)/t13-/m0/s1
InChIKeyYLLMKQNZHYPHDJ-ZDUSSCGKSA-N
XLogP3.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 118953959
3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118954139
6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953919
6-chloro-3-[1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953617
6-chloro-3-[(1S)-1-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953822
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953998
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-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953697
6-chloro-3-[1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146222010
3-[1-[(4-bromo-2-pyridinyl)amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118956163

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (CID 118953733) is 6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is CC(C)CS(=O)(=O)Cc1ccnc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1.
What is the InChIKey of 6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The InChIKey is YLLMKQNZHYPHDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-12(2)10-29(27,28)11-16-6-7-22-20(24-16)23-13(3)17-9-14-8-15(21)4-5-18(14)25-19(17)26/h4-9,12-13H,10-11H2,1-3H3,(H,25,26)(H,22,23,24)/t13-/m0/s1.
What are the key properties of 6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 434.95 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 118953733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).