[(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium

C15H16FN6O3+ — CID 144908804

IUPAC[(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)c1ccnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1
InChIInChI=1S/C15H15FN6O3/c1-18-8-9(7-17)11-3-4-19-15(20-11)21-12-6-13(22(23)24)10(16)5-14(12)25-2/h3-8,17-18H,1-2H3,(H,19,20,21)/p+1/b9-8+,17-7+
InChIKeyRYWAEHXYAVOZHS-MZYNZGBKSA-O
MW347.33 g/mol
LogP1.46
Rot. Bonds7

About [(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium

[(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium (PubChem CID 144908804) has the molecular formula C15H16FN6O3+ and a molecular weight of 347.33 g/mol. Its IUPAC name is [(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium
PubChem CID144908804
Molecular FormulaC15H16FN6O3+
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name[(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C(=C\[NH2+]C)c1ccnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1
InChIInChI=1S/C15H15FN6O3/c1-18-8-9(7-17)11-3-4-19-15(20-11)21-12-6-13(22(23)24)10(16)5-14(12)25-2/h3-8,17-18H,1-2H3,(H,19,20,21)/p+1/b9-8+,17-7+
InChIKeyRYWAEHXYAVOZHS-MZYNZGBKSA-O
XLogP1.46
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
CID 130412923
1-N-[4-[(E)-1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-ethylphenyl]prop-1-enyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 155176416
methyl 3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-indole-5-carboxylate
CID 155176381
4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
CID 130412775
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
5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide
CID 164855272
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
3-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1H-benzimidazol-2-one;4-methylbenzenesulfonic acid
CID 134518281
5-fluoro-1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-methylbenzimidazol-2-one;4-methylbenzenesulfonic acid
CID 134518293
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(5-methoxy-1,6-dimethylindol-3-yl)-1,3,5-triazin-2-amine
CID 163918666

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium (CID 144908804) is [(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C(=C\[NH2+]C)c1ccnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)n1.
What is the InChIKey of [(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is RYWAEHXYAVOZHS-MZYNZGBKSA-O. The full InChI is InChI=1S/C15H15FN6O3/c1-18-8-9(7-17)11-3-4-19-15(20-11)21-12-6-13(22(23)24)10(16)5-14(12)25-2/h3-8,17-18H,1-2H3,(H,19,20,21)/p+1/b9-8+,17-7+.
What are the key properties of [(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium?
[(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 347.33 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 144908804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).