N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine

C21H15F4N5O3 — CID 130412923

IUPACN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1
InChIInChI=1S/C21H15F4N5O3/c1-33-19-8-14(22)18(30(31)32)9-16(19)28-20-26-7-6-15(27-20)13-10-29(11-21(23,24)25)17-5-3-2-4-12(13)17/h2-10H,11H2,1H3,(H,26,27,28)
InChIKeyLFJMEHFJWDESGQ-UHFFFAOYSA-N
MW461.38 g/mol
LogP5.46
Rot. Bonds6

About N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine (PubChem CID 130412923) has the molecular formula C21H15F4N5O3 and a molecular weight of 461.38 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
PubChem CID130412923
Molecular FormulaC21H15F4N5O3
Molecular Weight461.38 g/mol
Exact Mass461.11
IUPAC NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1
InChIInChI=1S/C21H15F4N5O3/c1-33-19-8-14(22)18(30(31)32)9-16(19)28-20-26-7-6-15(27-20)13-10-29(11-21(23,24)25)17-5-3-2-4-12(13)17/h2-10H,11H2,1H3,(H,26,27,28)
InChIKeyLFJMEHFJWDESGQ-UHFFFAOYSA-N
XLogP5.46
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.38
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
2-[3-[2-(4-fluoro-2-methyl-5-nitroanilino)pyrimidin-4-yl]indol-1-yl]acetamide;methane
CID 161177840
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-aminobutyl)-2-methoxy-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 156788101
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine
CID 160649642
N-[2-fluoro-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 155232243
4-N-[1,1-dideuterio-2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 141486868
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
CID 130412740
4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412650
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
N-[2-fluoro-5-[[4-[1-(4-hydroxybutyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 155232269
N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 156788089

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine (CID 130412923) is N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine is COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.
What is the InChIKey of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine?
The InChIKey is LFJMEHFJWDESGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O3/c1-33-19-8-14(22)18(30(31)32)9-16(19)28-20-26-7-6-15(27-20)13-10-29(11-21(23,24)25)17-5-3-2-4-12(13)17/h2-10H,11H2,1H3,(H,26,27,28).
What are the key properties of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine?
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine has a molecular weight of 461.38 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 130412923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).