6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one

C26H29ClN4O2 — CID 165380166

IUPAC6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one
SMILESCCC1CC=C(c2ncc(Cl)c(Nc3ccc4c(c3)cc(CCC(C)=O)c(=O)n4C)n2)CC1
InChIInChI=1S/C26H29ClN4O2/c1-4-17-6-9-18(10-7-17)24-28-15-22(27)25(30-24)29-21-11-12-23-20(14-21)13-19(8-5-16(2)32)26(33)31(23)3/h9,11-15,17H,4-8,10H2,1-3H3,(H,28,29,30)
InChIKeyRTORJHCFINRINT-UHFFFAOYSA-N
MW465.00 g/mol
LogP5.84
Rot. Bonds7

About 6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one

6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one (PubChem CID 165380166) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one.

Molecular Properties

Compound Name6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one
PubChem CID165380166
Molecular FormulaC26H29ClN4O2
Molecular Weight465.00 g/mol
Exact Mass464.20
IUPAC Name6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one
SMILESCCC1CC=C(c2ncc(Cl)c(Nc3ccc4c(c3)cc(CCC(C)=O)c(=O)n4C)n2)CC1
InChIInChI=1S/C26H29ClN4O2/c1-4-17-6-9-18(10-7-17)24-28-15-22(27)25(30-24)29-21-11-12-23-20(14-21)13-19(8-5-16(2)32)26(33)31(23)3/h9,11-15,17H,4-8,10H2,1-3H3,(H,28,29,30)
InChIKeyRTORJHCFINRINT-UHFFFAOYSA-N
XLogP5.84
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[5-chloro-2-(4-methylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;ethane
CID 156729620
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
6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one;6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(E)-3-oxopent-1-enyl]quinolin-2-one;6-[[5-chloro-2-(3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxopropoxy)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-[(E)-3-oxopent-1-enyl]quinolin-2-one
CID 167700822
6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentyl)quinolin-2-one;6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentyl)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one
CID 167612831
6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentan-2-yloxy)quinolin-2-one
CID 167536741
2,2-dideuterio-2-[6-[(2,5-dichloropyrimidin-4-yl)amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 155142429
6-[(5-chloro-2-ethylpyrimidin-4-yl)amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558885
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
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-piperidin-1-ylpyrimidin-4-yl)amino]-3-ethoxy-1-methylquinolin-2-one
CID 156729296
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-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(2-oxobutoxy)quinolin-2-one
CID 167558888

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one?
The IUPAC name of 6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one (CID 165380166) is 6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one.
What is the SMILES notation for 6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one?
The canonical SMILES for 6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one is CCC1CC=C(c2ncc(Cl)c(Nc3ccc4c(c3)cc(CCC(C)=O)c(=O)n4C)n2)CC1.
What is the InChIKey of 6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one?
The InChIKey is RTORJHCFINRINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-4-17-6-9-18(10-7-17)24-28-15-22(27)25(30-24)29-21-11-12-23-20(14-21)13-19(8-5-16(2)32)26(33)31(23)3/h9,11-15,17H,4-8,10H2,1-3H3,(H,28,29,30).
What are the key properties of 6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one?
6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one has a molecular weight of 465.00 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-2-(4-ethylcyclohexen-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxobutyl)quinolin-2-one is sourced from PubChem (CID 165380166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).