N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane

C18H21ClN4O2 — CID 169212369

IUPACN-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane
SMILESCC.Cc1ccc2c(c1)CCN(CC(=O)Nc1ncc(Cl)cn1)C2=O
InChIInChI=1S/C16H15ClN4O2.C2H6/c1-10-2-3-13-11(6-10)4-5-21(15(13)23)9-14(22)20-16-18-7-12(17)8-19-16;1-2/h2-3,6-8H,4-5,9H2,1H3,(H,18,19,20,22);1-2H3
InChIKeyOQITWADTEOQACS-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.10
Rot. Bonds3

About N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane

N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane (PubChem CID 169212369) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane.

Molecular Properties

Compound NameN-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane
PubChem CID169212369
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC NameN-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane
SMILESCC.Cc1ccc2c(c1)CCN(CC(=O)Nc1ncc(Cl)cn1)C2=O
InChIInChI=1S/C16H15ClN4O2.C2H6/c1-10-2-3-13-11(6-10)4-5-21(15(13)23)9-14(22)20-16-18-7-12(17)8-19-16;1-2/h2-3,6-8H,4-5,9H2,1H3,(H,18,19,20,22);1-2H3
InChIKeyOQITWADTEOQACS-UHFFFAOYSA-N
XLogP3.10
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371440
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide
CID 166106426
2-benzyl-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318227
6-chloro-2-(2-methylprop-2-enyl)-3,4-dihydroisoquinolin-1-one
CID 143675071
N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide
CID 163371847
ethane;2-[(2'R,4S)-2'-fluoro-6-methyl-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-pyrimidin-2-ylacetamide;molecular hydrogen
CID 163371288
2-(cyclohexylmethyl)-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318198
2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide
CID 172622848
[(Z)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 155724475
[(E)-2-[[2-[2-(ethylamino)-2-oxoethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamic acid
CID 155724438
ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89240022
2-[1',1'-difluoro-6-(1-fluorocyclopropyl)-1-oxospiro[3H-isoquinoline-4,2'-cyclopropane]-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169212134

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane?
The IUPAC name of N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane (CID 169212369) is N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane.
What is the SMILES notation for N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane?
The canonical SMILES for N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane is CC.Cc1ccc2c(c1)CCN(CC(=O)Nc1ncc(Cl)cn1)C2=O.
What is the InChIKey of N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane?
The InChIKey is OQITWADTEOQACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2.C2H6/c1-10-2-3-13-11(6-10)4-5-21(15(13)23)9-14(22)20-16-18-7-12(17)8-19-16;1-2/h2-3,6-8H,4-5,9H2,1H3,(H,18,19,20,22);1-2H3.
What are the key properties of N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane?
N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane has a molecular weight of 360.85 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane is sourced from PubChem (CID 169212369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).