4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine

C19H16FN5O3 — CID 130412775

IUPAC4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(N2CCc3ccccc32)n1
InChIInChI=1S/C19H16FN5O3/c1-28-17-10-13(20)16(25(26)27)11-14(17)22-19-21-8-6-18(23-19)24-9-7-12-4-2-3-5-15(12)24/h2-6,8,10-11H,7,9H2,1H3,(H,21,22,23)
InChIKeyHSLRGYVMWZTDQY-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.97
Rot. Bonds5

About 4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine

4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine (PubChem CID 130412775) has the molecular formula C19H16FN5O3 and a molecular weight of 381.37 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
PubChem CID130412775
Molecular FormulaC19H16FN5O3
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC Name4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(N2CCc3ccccc32)n1
InChIInChI=1S/C19H16FN5O3/c1-28-17-10-13(20)16(25(26)27)11-14(17)22-19-21-8-6-18(23-19)24-9-7-12-4-2-3-5-15(12)24/h2-6,8,10-11H,7,9H2,1H3,(H,21,22,23)
InChIKeyHSLRGYVMWZTDQY-UHFFFAOYSA-N
XLogP3.97
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.97
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-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine
CID 118912969
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
CID 130412740
N-(5-chloro-2-methoxyphenyl)-4-(3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-amine
CID 112902343
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
N-(5-chloro-2-methylphenyl)-4-(2,3-dihydroindol-1-yl)pyrimidin-2-amine
CID 112902192
3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid
CID 134518281
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
CID 130412923
3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 171500458
1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine
CID 162691973
5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid
CID 134518293
[(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium
CID 144908804
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine (CID 130412775) is 4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine is COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(N2CCc3ccccc32)n1.
What is the InChIKey of 4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine?
The InChIKey is HSLRGYVMWZTDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3/c1-28-17-10-13(20)16(25(26)27)11-14(17)22-19-21-8-6-18(23-19)24-9-7-12-4-2-3-5-15(12)24/h2-6,8,10-11H,7,9H2,1H3,(H,21,22,23).
What are the key properties of 4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine?
4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine has a molecular weight of 381.37 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 130412775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).