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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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).