4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one

C21H16F5N3O — CID 123264027

IUPAC4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one
SMILES[H]/N=C(C)/C(=C\C1N=C(c2ccc(F)cc2F)CC(=O)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F5N3O/c1-11(27)16(12-2-4-13(5-3-12)21(24,25)26)9-19-28-18(10-20(30)29-19)15-7-6-14(22)8-17(15)23/h2-9,19,27H,10H2,1H3,(H,29,30)/b16-9+,27-11+
InChIKeyHXAIYNCAHLQMSN-LXLHRSLVSA-N
MW421.37 g/mol
LogP4.74
Rot. Bonds4

About 4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one

4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one (PubChem CID 123264027) has the molecular formula C21H16F5N3O and a molecular weight of 421.37 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one
PubChem CID123264027
Molecular FormulaC21H16F5N3O
Molecular Weight421.37 g/mol
Exact Mass421.12
IUPAC Name4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one
SMILES[H]/N=C(C)/C(=C\C1N=C(c2ccc(F)cc2F)CC(=O)N1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H16F5N3O/c1-11(27)16(12-2-4-13(5-3-12)21(24,25)26)9-19-28-18(10-20(30)29-19)15-7-6-14(22)8-17(15)23/h2-9,19,27H,10H2,1H3,(H,29,30)/b16-9+,27-11+
InChIKeyHXAIYNCAHLQMSN-LXLHRSLVSA-N
XLogP4.74
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.74
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 4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one (CID 123264027) is 4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one is [H]/N=C(C)/C(=C\C1N=C(c2ccc(F)cc2F)CC(=O)N1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one?
The InChIKey is HXAIYNCAHLQMSN-LXLHRSLVSA-N. The full InChI is InChI=1S/C21H16F5N3O/c1-11(27)16(12-2-4-13(5-3-12)21(24,25)26)9-19-28-18(10-20(30)29-19)15-7-6-14(22)8-17(15)23/h2-9,19,27H,10H2,1H3,(H,29,30)/b16-9+,27-11+.
What are the key properties of 4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one?
4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one has a molecular weight of 421.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one is sourced from PubChem (CID 123264027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).