6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane

C26H31ClN4O3 — CID 156729620

IUPAC6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane
SMILESCC.CC(=O)COc1cc2cc(Nc3nc(C4=CCC(C)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C24H25ClN4O3.C2H6/c1-14-4-6-16(7-5-14)22-26-12-19(25)23(28-22)27-18-8-9-20-17(10-18)11-21(24(31)29(20)3)32-13-15(2)30;1-2/h6,8-12,14H,4-5,7,13H2,1-3H3,(H,26,27,28);1-2H3
InChIKeyNWKDCEHZPMPRMJ-UHFFFAOYSA-N
MW483.01 g/mol
LogP5.92
Rot. Bonds6

About 6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane

6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane (PubChem CID 156729620) has the molecular formula C26H31ClN4O3 and a molecular weight of 483.01 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane.

Molecular Properties

Compound Name6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane
PubChem CID156729620
Molecular FormulaC26H31ClN4O3
Molecular Weight483.01 g/mol
Exact Mass482.21
IUPAC Name6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane
SMILESCC.CC(=O)COc1cc2cc(Nc3nc(C4=CCC(C)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C24H25ClN4O3.C2H6/c1-14-4-6-16(7-5-14)22-26-12-19(25)23(28-22)27-18-8-9-20-17(10-18)11-21(24(31)29(20)3)32-13-15(2)30;1-2/h6,8-12,14H,4-5,7,13H2,1-3H3,(H,26,27,28);1-2H3
InChIKeyNWKDCEHZPMPRMJ-UHFFFAOYSA-N
XLogP5.92
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one
CID 165380166
6-[[5-chloro-2-(cyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;6-[(5-chloro-2-morpholin-4-ylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;bis(6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one);ethane;propane
CID 167696899
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
2-[6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 142606275
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-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167582959
6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558885
2-[6-[[5-chloro-2-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137496
2-[6-[[5-chloro-2-(4-fluoroazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137511
6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-3-(2-methylpropoxy)quinolin-2-one
CID 135137793
2-[1-[5-chloro-4-[[1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidin-4-yl]-2-methylpropanoic acid
CID 135137504
2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 155142429

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane?
The IUPAC name of 6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane (CID 156729620) is 6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane.
What is the SMILES notation for 6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane?
The canonical SMILES for 6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane is CC.CC(=O)COc1cc2cc(Nc3nc(C4=CCC(C)CC4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane?
The InChIKey is NWKDCEHZPMPRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3.C2H6/c1-14-4-6-16(7-5-14)22-26-12-19(25)23(28-22)27-18-8-9-20-17(10-18)11-21(24(31)29(20)3)32-13-15(2)30;1-2/h6,8-12,14H,4-5,7,13H2,1-3H3,(H,26,27,28);1-2H3.
What are the key properties of 6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane?
6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane has a molecular weight of 483.01 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane is sourced from PubChem (CID 156729620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).