N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine

C21H19FN6O4 — CID 163918666

IUPACN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine
SMILESCOc1cc2c(-c3ncnc(Nc4cc([N+](=O)[O-])c(F)cc4OC)n3)cn(C)c2cc1C
InChIInChI=1S/C21H19FN6O4/c1-11-5-16-12(6-18(11)31-3)13(9-27(16)2)20-23-10-24-21(26-20)25-15-8-17(28(29)30)14(22)7-19(15)32-4/h5-10H,1-4H3,(H,23,24,25,26)
InChIKeyQYMVWVURASUSNH-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.15
Rot. Bonds6

About N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine (PubChem CID 163918666) has the molecular formula C21H19FN6O4 and a molecular weight of 438.42 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine
PubChem CID163918666
Molecular FormulaC21H19FN6O4
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine
SMILESCOc1cc2c(-c3ncnc(Nc4cc([N+](=O)[O-])c(F)cc4OC)n3)cn(C)c2cc1C
InChIInChI=1S/C21H19FN6O4/c1-11-5-16-12(6-18(11)31-3)13(9-27(16)2)20-23-10-24-21(26-20)25-15-8-17(28(29)30)14(22)7-19(15)32-4/h5-10H,1-4H3,(H,23,24,25,26)
InChIKeyQYMVWVURASUSNH-UHFFFAOYSA-N
XLogP4.15
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane
CID 165087595
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
4-bromo-2-methoxy-5-nitroaniline;3-(2-chloropyrimidin-4-yl)-1-methylindole;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 159220544
4-N-[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine;1-N-[4-(6-chloro-5-methoxy-1-methylindol-3-yl)-1,3,5-triazin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane;oxolane
CID 164961067
2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 130398627
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620
5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide
CID 164855272
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
CID 130412923
5-fluoro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine
CID 118351897
5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid
CID 134518293

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine (CID 163918666) is N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine is COc1cc2c(-c3ncnc(Nc4cc([N+](=O)[O-])c(F)cc4OC)n3)cn(C)c2cc1C.
What is the InChIKey of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine?
The InChIKey is QYMVWVURASUSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O4/c1-11-5-16-12(6-18(11)31-3)13(9-27(16)2)20-23-10-24-21(26-20)25-15-8-17(28(29)30)14(22)7-19(15)32-4/h5-10H,1-4H3,(H,23,24,25,26).
What are the key properties of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine?
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine has a molecular weight of 438.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 163918666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).