2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one

C24H22F5N3O — CID 123830346

IUPAC2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one
SMILES[H]/N=C(\CC)CCC(=CC1N=C(c2ccc(C(F)(F)F)cc2)CC(=O)N1)c1ccc(F)cc1F
InChIInChI=1S/C24H22F5N3O/c1-2-18(30)9-5-15(19-10-8-17(25)12-20(19)26)11-22-31-21(13-23(33)32-22)14-3-6-16(7-4-14)24(27,28)29/h3-4,6-8,10-12,22,30H,2,5,9,13H2,1H3,(H,32,33)/b15-11?,30-18+
InChIKeyPORATFUZTJVVJR-ZVXDFHCASA-N
MW463.45 g/mol
LogP5.91
Rot. Bonds7

About 2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one

2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one (PubChem CID 123830346) has the molecular formula C24H22F5N3O and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one
PubChem CID123830346
Molecular FormulaC24H22F5N3O
Molecular Weight463.45 g/mol
Exact Mass463.17
IUPAC Name2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one
SMILES[H]/N=C(\CC)CCC(=CC1N=C(c2ccc(C(F)(F)F)cc2)CC(=O)N1)c1ccc(F)cc1F
InChIInChI=1S/C24H22F5N3O/c1-2-18(30)9-5-15(19-10-8-17(25)12-20(19)26)11-22-31-21(13-23(33)32-22)14-3-6-16(7-4-14)24(27,28)29/h3-4,6-8,10-12,22,30H,2,5,9,13H2,1H3,(H,32,33)/b15-11?,30-18+
InChIKeyPORATFUZTJVVJR-ZVXDFHCASA-N
XLogP5.91
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one (CID 123830346) is 2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one is [H]/N=C(\CC)CCC(=CC1N=C(c2ccc(C(F)(F)F)cc2)CC(=O)N1)c1ccc(F)cc1F.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one?
The InChIKey is PORATFUZTJVVJR-ZVXDFHCASA-N. The full InChI is InChI=1S/C24H22F5N3O/c1-2-18(30)9-5-15(19-10-8-17(25)12-20(19)26)11-22-31-21(13-23(33)32-22)14-3-6-16(7-4-14)24(27,28)29/h3-4,6-8,10-12,22,30H,2,5,9,13H2,1H3,(H,32,33)/b15-11?,30-18+.
What are the key properties of 2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one?
2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one has a molecular weight of 463.45 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one is sourced from PubChem (CID 123830346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).