5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C23H22F4N6O — CID 16739390

IUPAC5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C23H22F4N6O/c1-15-11-19(30-18-4-2-3-17(12-18)23(25,26)27)6-5-16(15)13-29-32-22-28-14-20(24)21(31-22)33-7-9-34-10-8-33/h2-6,11-14,30H,7-10H2,1H3,(H,28,31,32)/b29-13+
InChIKeyCBENLRHUZXMHJX-VFLNYLIXSA-N
MW474.46 g/mol
LogP4.97
Rot. Bonds6

About 5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 16739390) has the molecular formula C23H22F4N6O and a molecular weight of 474.46 g/mol. Its IUPAC name is 5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID16739390
Molecular FormulaC23H22F4N6O
Molecular Weight474.46 g/mol
Exact Mass474.18
IUPAC Name5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C23H22F4N6O/c1-15-11-19(30-18-4-2-3-17(12-18)23(25,26)27)6-5-16(15)13-29-32-22-28-14-20(24)21(31-22)33-7-9-34-10-8-33/h2-6,11-14,30H,7-10H2,1H3,(H,28,31,32)/b29-13+
InChIKeyCBENLRHUZXMHJX-VFLNYLIXSA-N
XLogP4.97
TPSA74.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 16739390) is 5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Nc2cccc(C(F)(F)F)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is CBENLRHUZXMHJX-VFLNYLIXSA-N. The full InChI is InChI=1S/C23H22F4N6O/c1-15-11-19(30-18-4-2-3-17(12-18)23(25,26)27)6-5-16(15)13-29-32-22-28-14-20(24)21(31-22)33-7-9-34-10-8-33/h2-6,11-14,30H,7-10H2,1H3,(H,28,31,32)/b29-13+.
What are the key properties of 5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 474.46 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(E)-[2-methyl-4-[3-(trifluoromethyl)anilino]phenyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 16739390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).