N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide

C21H20F2N4O3S — CID 118027839

IUPACN-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide
SMILESCn1cc(-c2nc(NS(C)=O)ncc2Oc2ccc(F)cc2F)c2c(c1=O)CCCC2
InChIInChI=1S/C21H20F2N4O3S/c1-27-11-15(13-5-3-4-6-14(13)20(27)28)19-18(10-24-21(25-19)26-31(2)29)30-17-8-7-12(22)9-16(17)23/h7-11H,3-6H2,1-2H3,(H,24,25,26)
InChIKeyXNBSAKOBVGWRAU-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.50
Rot. Bonds5

About N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide

N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide (PubChem CID 118027839) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide
PubChem CID118027839
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC NameN-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide
SMILESCn1cc(-c2nc(NS(C)=O)ncc2Oc2ccc(F)cc2F)c2c(c1=O)CCCC2
InChIInChI=1S/C21H20F2N4O3S/c1-27-11-15(13-5-3-4-6-14(13)20(27)28)19-18(10-24-21(25-19)26-31(2)29)30-17-8-7-12(22)9-16(17)23/h7-11H,3-6H2,1-2H3,(H,24,25,26)
InChIKeyXNBSAKOBVGWRAU-UHFFFAOYSA-N
XLogP3.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate
CID 162334376
N-[5-(2,4-difluorophenoxy)-4-(6-methyl-7-oxofuro[2,3-c]pyridin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118021366
4-[5-(2,4-difluorophenoxy)-2-(1,1-dioxothiolan-2-yl)pyrimidin-4-yl]-2-methylisoquinolin-1-one
CID 118327062
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]methanesulfinamide;hydrate
CID 162322586
5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one
CID 123323276
5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-7-methylimidazo[1,5-a]pyrazin-8-one
CID 118027859
5-[5-(2,4-difluorophenoxy)-2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methoxy-1-methylpyridin-2-one
CID 147093073
4-(2-ethoxy-5-methylsulfinylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
CID 134311365
N-[4-[1-(cyclopropylmethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethanesulfonamide
CID 118021861
CID 160577285
CID 160577285
5-[2-(2,4-difluorophenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-3-fluoro-1-methyl-2-oxopyridine
CID 134495337
7-[7-(2,4-difluorophenoxy)-3-ethylsulfonylimidazo[1,2-a]pyridin-6-yl]-2,5-dimethyl-1,3-dihydropyrrolo[3,4-c]pyridin-4-one
CID 167433385

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide?
The IUPAC name of N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide (CID 118027839) is N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide.
What is the SMILES notation for N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide?
The canonical SMILES for N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide is Cn1cc(-c2nc(NS(C)=O)ncc2Oc2ccc(F)cc2F)c2c(c1=O)CCCC2.
What is the InChIKey of N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide?
The InChIKey is XNBSAKOBVGWRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-27-11-15(13-5-3-4-6-14(13)20(27)28)19-18(10-24-21(25-19)26-31(2)29)30-17-8-7-12(22)9-16(17)23/h7-11H,3-6H2,1-2H3,(H,24,25,26).
What are the key properties of N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide?
N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide has a molecular weight of 446.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-difluorophenoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide is sourced from PubChem (CID 118027839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).