6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one

C20H21ClN4O3 — CID 167558885

IUPAC6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(CC)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C20H21ClN4O3/c1-4-14(26)11-28-17-9-12-8-13(6-7-16(12)25(3)20(17)27)23-19-15(21)10-22-18(5-2)24-19/h6-10H,4-5,11H2,1-3H3,(H,22,23,24)
InChIKeyUJCPWSRECMFSJN-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.65
Rot. Bonds7

About 6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one

6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one (PubChem CID 167558885) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one.

Molecular Properties

Compound Name6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
PubChem CID167558885
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
SMILESCCC(=O)COc1cc2cc(Nc3nc(CC)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C20H21ClN4O3/c1-4-14(26)11-28-17-9-12-8-13(6-7-16(12)25(3)20(17)27)23-19-15(21)10-22-18(5-2)24-19/h6-10H,4-5,11H2,1-3H3,(H,22,23,24)
InChIKeyUJCPWSRECMFSJN-UHFFFAOYSA-N
XLogP3.65
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558888
6-[[5-chloro-2-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167532311
6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
CID 167628929
6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167582959
6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propan-2-ylquinolin-2-one
CID 167702296
6-[(5-chloropyrimidin-4-yl)amino]-3-(2-oxobutoxy)-1-propylquinolin-2-one
CID 167628928
2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-ethylacetamide
CID 135138050
6-[(5-chloro-2-pyrazol-1-ylpyrimidin-4-yl)amino]-1-ethyl-3-(2-oxobutoxy)quinolin-2-one
CID 167686753
6-[[5-chloro-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-3-(2-oxobutoxy)-1-pentylquinolin-2-one
CID 167613201
2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 155142429
2-[6-[[5-chloro-2-[(5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137908
6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-ethoxy-1-methylquinolin-2-one
CID 156729296

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
The IUPAC name of 6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one (CID 167558885) is 6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one.
What is the SMILES notation for 6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
The canonical SMILES for 6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one is CCC(=O)COc1cc2cc(Nc3nc(CC)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
The InChIKey is UJCPWSRECMFSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c1-4-14(26)11-28-17-9-12-8-13(6-7-16(12)25(3)20(17)27)23-19-15(21)10-22-18(5-2)24-19/h6-10H,4-5,11H2,1-3H3,(H,22,23,24).
What are the key properties of 6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one?
6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one has a molecular weight of 400.87 g/mol, XLogP of 3.65, 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-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one is sourced from PubChem (CID 167558885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).