6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one

C21H23ClN4O3 — CID 167702296

IUPAC6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(C)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C21H23ClN4O3/c1-5-16(27)11-29-19-9-14-8-15(25-20-17(22)10-23-13(4)24-20)6-7-18(14)26(12(2)3)21(19)28/h6-10,12H,5,11H2,1-4H3,(H,23,24,25)
InChIKeyHKFSOCJJCISAKA-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.44
Rot. Bonds7

About 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one

6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one (PubChem CID 167702296) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one.

Molecular Properties

Compound Name6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
PubChem CID167702296
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(C)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C21H23ClN4O3/c1-5-16(27)11-29-19-9-14-8-15(25-20-17(22)10-23-13(4)24-20)6-7-18(14)26(12(2)3)21(19)28/h6-10,12H,5,11H2,1-4H3,(H,23,24,25)
InChIKeyHKFSOCJJCISAKA-UHFFFAOYSA-N
XLogP4.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one with MolForge

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Related Compounds

2-[6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 167692808
6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
CID 167628929
6-[[5-chloro-2-(2,6-diethylmorpholin-4-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
CID 167565077
2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 135137866
6-[(5-chloro-2-piperidin-1-yl-4-pyridinyl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
CID 167674135
6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558885
6-[[5-chloro-2-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;6-[[5-chloro-2-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;6-[[5-chloro-2-(2-methyl-2,6-diazaspiro[3.4]octan-6-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one;6-[[5-chloro-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
CID 167576530
2-[6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-ethylacetamide
CID 166077300
1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 135137768
6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
CID 167628928
6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one
CID 167686753
2-[6-[[5-chloro-2-(2-ethylmorpholin-4-yl)pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide;ethane
CID 156729628

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one?
The IUPAC name of 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one (CID 167702296) is 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one.
What is the SMILES notation for 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one?
The canonical SMILES for 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one is CCC(=O)COc1cc2cc(Nc3nc(C)ncc3Cl)ccc2n(C(C)C)c1=O.
What is the InChIKey of 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one?
The InChIKey is HKFSOCJJCISAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-5-16(27)11-29-19-9-14-8-15(25-20-17(22)10-23-13(4)24-20)6-7-18(14)26(12(2)3)21(19)28/h6-10,12H,5,11H2,1-4H3,(H,23,24,25).
What are the key properties of 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one?
6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one has a molecular weight of 414.89 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one is sourced from PubChem (CID 167702296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).