N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine

C21H18FN5O3 — CID 118912969

IUPACN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(N2CC3(CC3)c3ccccc32)n1
InChIInChI=1S/C21H18FN5O3/c1-30-18-10-14(22)17(27(28)29)11-15(18)24-20-23-9-6-19(25-20)26-12-21(7-8-21)13-4-2-3-5-16(13)26/h2-6,9-11H,7-8,12H2,1H3,(H,23,24,25)
InChIKeyJNCXFQDKAIWSAJ-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.46
Rot. Bonds5

About N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine

N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine (PubChem CID 118912969) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine
PubChem CID118912969
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(N2CC3(CC3)c3ccccc32)n1
InChIInChI=1S/C21H18FN5O3/c1-30-18-10-14(22)17(27(28)29)11-15(18)24-20-23-9-6-19(25-20)26-12-21(7-8-21)13-4-2-3-5-16(13)26/h2-6,9-11H,7-8,12H2,1H3,(H,23,24,25)
InChIKeyJNCXFQDKAIWSAJ-UHFFFAOYSA-N
XLogP4.46
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.46
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

4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
CID 130412775
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
CID 130412740
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
CID 130412923
3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid
CID 134518281
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620
1-(4-methyl-5-nitro-2-pyridinyl)spiro[2H-indole-3,1'-cyclopropane]
CID 133340095
[(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium
CID 144908804
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-(5-chloro-3,3,6-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine
CID 171407889
methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate
CID 155176381
N-[5-[[4-[5-[[N-[2-(dimethylamino)ethyl]-5-methoxy-2-(prop-2-enoylamino)-4-[(4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-yl)amino]anilino]methyl]-3,3-dimethyl-2H-indol-1-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130412750

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine?
The IUPAC name of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine (CID 118912969) is N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine.
What is the SMILES notation for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine?
The canonical SMILES for N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine is COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(N2CC3(CC3)c3ccccc32)n1.
What is the InChIKey of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine?
The InChIKey is JNCXFQDKAIWSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-30-18-10-14(22)17(27(28)29)11-15(18)24-20-23-9-6-19(25-20)26-12-21(7-8-21)13-4-2-3-5-16(13)26/h2-6,9-11H,7-8,12H2,1H3,(H,23,24,25).
What are the key properties of N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine?
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine has a molecular weight of 407.41 g/mol, XLogP of 4.46, 5 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-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine is sourced from PubChem (CID 118912969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).