4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile

C23H19F2N5O — CID 123283454

IUPAC4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile
SMILES[H]/N=C(\C)C=CC(=CC1N=C(Nc2ccc(C#N)cc2)CC(=O)N1)c1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O/c1-14(27)2-5-16(19-9-6-17(24)11-20(19)25)10-21-29-22(12-23(31)30-21)28-18-7-3-15(13-26)4-8-18/h2-11,21,27H,12H2,1H3,(H,28,29)(H,30,31)/b5-2?,16-10?,27-14+
InChIKeyAVJHRQFQIGJZRG-QTMMCBEBSA-N
MW419.44 g/mol
LogP4.17
Rot. Bonds5

About 4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile

4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile (PubChem CID 123283454) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile
PubChem CID123283454
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile
SMILES[H]/N=C(\C)C=CC(=CC1N=C(Nc2ccc(C#N)cc2)CC(=O)N1)c1ccc(F)cc1F
InChIInChI=1S/C23H19F2N5O/c1-14(27)2-5-16(19-9-6-17(24)11-20(19)25)10-21-29-22(12-23(31)30-21)28-18-7-3-15(13-26)4-8-18/h2-11,21,27H,12H2,1H3,(H,28,29)(H,30,31)/b5-2?,16-10?,27-14+
InChIKeyAVJHRQFQIGJZRG-QTMMCBEBSA-N
XLogP4.17
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile (CID 123283454) is 4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile is [H]/N=C(\C)C=CC(=CC1N=C(Nc2ccc(C#N)cc2)CC(=O)N1)c1ccc(F)cc1F.
What is the InChIKey of 4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is AVJHRQFQIGJZRG-QTMMCBEBSA-N. The full InChI is InChI=1S/C23H19F2N5O/c1-14(27)2-5-16(19-9-6-17(24)11-20(19)25)10-21-29-22(12-23(31)30-21)28-18-7-3-15(13-26)4-8-18/h2-11,21,27H,12H2,1H3,(H,28,29)(H,30,31)/b5-2?,16-10?,27-14+.
What are the key properties of 4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile?
4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 419.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2,4-difluorophenyl)-5-iminohexa-1,3-dienyl]-6-oxo-2,5-dihydro-1H-pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 123283454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).