N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine

C21H20FN5O3 — CID 163544527

IUPACN-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine
SMILESC/C=C(/c1cc(Nc2cc([N+](=O)[O-])c(F)cc2OC)ncn1)c1ccccc1NC
InChIInChI=1S/C21H20FN5O3/c1-4-13(14-7-5-6-8-16(14)23-2)17-11-21(25-12-24-17)26-18-10-19(27(28)29)15(22)9-20(18)30-3/h4-12,23H,1-3H3,(H,24,25,26)/b13-4+
InChIKeyFDWRHBRLTSWAAQ-YIXHJXPBSA-N
MW409.42 g/mol
LogP4.77
Rot. Bonds7

About N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine

N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine (PubChem CID 163544527) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine
PubChem CID163544527
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC NameN-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine
SMILESC/C=C(/c1cc(Nc2cc([N+](=O)[O-])c(F)cc2OC)ncn1)c1ccccc1NC
InChIInChI=1S/C21H20FN5O3/c1-4-13(14-7-5-6-8-16(14)23-2)17-11-21(25-12-24-17)26-18-10-19(27(28)29)15(22)9-20(18)30-3/h4-12,23H,1-3H3,(H,24,25,26)/b13-4+
InChIKeyFDWRHBRLTSWAAQ-YIXHJXPBSA-N
XLogP4.77
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
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

1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea
CID 144980945
N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-(1,2-oxazolidin-2-yl)pyrimidin-4-amine
CID 171554055
N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
CID 155128277
N-(4-chlorophenyl)-6-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109358268
N-(3-fluorophenyl)-6-(2-methoxyanilino)pyrimidine-4-carboxamide
CID 109358715
6-fluoro-N-(2-methoxyphenyl)pyrimidin-4-amine
CID 115416307
[(E)-2-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-3-iminoprop-1-enyl]-methylazanium
CID 144908804
N-(5-fluoro-2-methoxy-4-nitrophenyl)formamide
CID 168650974
6-(2-methoxyanilino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358693
N-(5-chloro-2-methoxyphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109357807
6-(2,4-dimethoxyanilino)-N-phenylpyrimidine-4-carboxamide
CID 109355840
4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
CID 130412775

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine?
The IUPAC name of N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine (CID 163544527) is N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine.
What is the SMILES notation for N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine?
The canonical SMILES for N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine is C/C=C(/c1cc(Nc2cc([N+](=O)[O-])c(F)cc2OC)ncn1)c1ccccc1NC.
What is the InChIKey of N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine?
The InChIKey is FDWRHBRLTSWAAQ-YIXHJXPBSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-4-13(14-7-5-6-8-16(14)23-2)17-11-21(25-12-24-17)26-18-10-19(27(28)29)15(22)9-20(18)30-3/h4-12,23H,1-3H3,(H,24,25,26)/b13-4+.
What are the key properties of N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine?
N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine has a molecular weight of 409.42 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine is sourced from PubChem (CID 163544527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).