2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine

C19H20F2N4OS — CID 145001185

IUPAC2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine
SMILESCCCSNc1ccc(F)c(Nc2ccc3ncc(OC)nc3c2C)c1F
InChIInChI=1S/C19H20F2N4OS/c1-4-9-27-25-14-6-5-12(20)19(17(14)21)23-13-7-8-15-18(11(13)2)24-16(26-3)10-22-15/h5-8,10,23,25H,4,9H2,1-3H3
InChIKeyDGVRBZUOMARPLB-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.44
Rot. Bonds7

About 2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine

2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine (PubChem CID 145001185) has the molecular formula C19H20F2N4OS and a molecular weight of 390.46 g/mol. Its IUPAC name is 2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine
PubChem CID145001185
Molecular FormulaC19H20F2N4OS
Molecular Weight390.46 g/mol
Exact Mass390.13
IUPAC Name2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine
SMILESCCCSNc1ccc(F)c(Nc2ccc3ncc(OC)nc3c2C)c1F
InChIInChI=1S/C19H20F2N4OS/c1-4-9-27-25-14-6-5-12(20)19(17(14)21)23-13-7-8-15-18(11(13)2)24-16(26-3)10-22-15/h5-8,10,23,25H,4,9H2,1-3H3
InChIKeyDGVRBZUOMARPLB-UHFFFAOYSA-N
XLogP5.44
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2,6-difluoro-3-(propylsulfonylamino)anilino]-3-methoxyquinoxaline-5-carboxylic acid
CID 118664959
N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135237131
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one
CID 155747904
ethane;2-methoxy-7,8-dimethylquinoxaline
CID 145260864
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-3-ethyl-5-methylquinazolin-4-one
CID 155747889
7-[2,6-difluoro-3-[3-(sulfinatoamino)propyl]anilino]-8-formyl-2-methoxyquinoxaline
CID 118664927
N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide
CID 166795426
6-[2-chloro-6-fluoro-3-(propylsulfanylamino)anilino]-5-methyl-3H-quinazolin-4-one;oxolane
CID 155747903
2-fluoro-3-methyl-N-propylsulfanylaniline
CID 169218340
2,7-dimethoxy-8-methyl-1,5-naphthyridine
CID 90365423
6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155747841
tert-butyl N-[(2R)-2-(6-fluoro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]carbamate
CID 67131153

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine?
The IUPAC name of 2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine (CID 145001185) is 2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine.
What is the SMILES notation for 2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine?
The canonical SMILES for 2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine is CCCSNc1ccc(F)c(Nc2ccc3ncc(OC)nc3c2C)c1F.
What is the InChIKey of 2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine?
The InChIKey is DGVRBZUOMARPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4OS/c1-4-9-27-25-14-6-5-12(20)19(17(14)21)23-13-7-8-15-18(11(13)2)24-16(26-3)10-22-15/h5-8,10,23,25H,4,9H2,1-3H3.
What are the key properties of 2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine?
2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine has a molecular weight of 390.46 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-N-(3-methoxy-5-methylquinoxalin-6-yl)-1-N-propylsulfanylbenzene-1,3-diamine is sourced from PubChem (CID 145001185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).