N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide

C19H22N4O3S — CID 118021681

IUPACN-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide
SMILESCCCc1cnc(NS(=O)(=O)CC)nc1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C19H22N4O3S/c1-4-8-13-11-20-19(22-27(25,26)5-2)21-17(13)16-12-23(3)18(24)15-10-7-6-9-14(15)16/h6-7,9-12H,4-5,8H2,1-3H3,(H,20,21,22)
InChIKeyJEDRQKBPSBASPK-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.71
Rot. Bonds6

About N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide

N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide (PubChem CID 118021681) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide
PubChem CID118021681
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide
SMILESCCCc1cnc(NS(=O)(=O)CC)nc1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C19H22N4O3S/c1-4-8-13-11-20-19(22-27(25,26)5-2)21-17(13)16-12-23(3)18(24)15-10-7-6-9-14(15)16/h6-7,9-12H,4-5,8H2,1-3H3,(H,20,21,22)
InChIKeyJEDRQKBPSBASPK-UHFFFAOYSA-N
XLogP2.71
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide?
The IUPAC name of N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide (CID 118021681) is N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide?
The canonical SMILES for N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide is CCCc1cnc(NS(=O)(=O)CC)nc1-c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide?
The InChIKey is JEDRQKBPSBASPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-4-8-13-11-20-19(22-27(25,26)5-2)21-17(13)16-12-23(3)18(24)15-10-7-6-9-14(15)16/h6-7,9-12H,4-5,8H2,1-3H3,(H,20,21,22).
What are the key properties of N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide?
N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide has a molecular weight of 386.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-1-oxoisoquinolin-4-yl)-5-propylpyrimidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 118021681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).