1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one

C20H14FN5O4 — CID 130412740

IUPAC1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-n2ccc(=O)c3ccccc32)n1
InChIInChI=1S/C20H14FN5O4/c1-30-18-10-13(21)16(26(28)29)11-14(18)23-20-22-8-6-19(24-20)25-9-7-17(27)12-4-2-3-5-15(12)25/h2-11H,1H3,(H,22,23,24)
InChIKeyDXYKXSOQWRDIGC-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.58
Rot. Bonds5

About 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one

1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one (PubChem CID 130412740) has the molecular formula C20H14FN5O4 and a molecular weight of 407.36 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
PubChem CID130412740
Molecular FormulaC20H14FN5O4
Molecular Weight407.36 g/mol
Exact Mass407.10
IUPAC Name1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
SMILESCOc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-n2ccc(=O)c3ccccc32)n1
InChIInChI=1S/C20H14FN5O4/c1-30-18-10-13(21)16(26(28)29)11-14(18)23-20-22-8-6-19(24-20)25-9-7-17(27)12-4-2-3-5-15(12)25/h2-11H,1H3,(H,22,23,24)
InChIKeyDXYKXSOQWRDIGC-UHFFFAOYSA-N
XLogP3.58
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
CID 130412775
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
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine
CID 118912969
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620
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
5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid
CID 134518293
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886
3-benzyl-7-(4-fluoro-2-methoxy-5-nitroanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 171500458
1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 121280384

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one?
The IUPAC name of 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one (CID 130412740) is 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one.
What is the SMILES notation for 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one?
The canonical SMILES for 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one is COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-n2ccc(=O)c3ccccc32)n1.
What is the InChIKey of 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one?
The InChIKey is DXYKXSOQWRDIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O4/c1-30-18-10-13(21)16(26(28)29)11-14(18)23-20-22-8-6-19(24-20)25-9-7-17(27)12-4-2-3-5-15(12)25/h2-11H,1H3,(H,22,23,24).
What are the key properties of 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one?
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one has a molecular weight of 407.36 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one is sourced from PubChem (CID 130412740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).