3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile

C21H18ClF4N5O3 — CID 166980060

IUPAC3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCNN=C(/C=C(\C=O)Cn1cnc(C(C)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O)C(C)(F)F
InChIInChI=1S/C21H18ClF4N5O3/c1-20(23,24)16(30-28-3)6-13(10-32)9-31-11-29-18(21(2,25)26)17(19(31)33)34-15-5-12(8-27)4-14(22)7-15/h4-7,10-11,28H,9H2,1-3H3/b13-6-,30-16?
InChIKeyIZKMKWHJBXRVRL-HVCFUOFNSA-N
MW499.85 g/mol
LogP4.03
Rot. Bonds9

About 3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile

3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile (PubChem CID 166980060) has the molecular formula C21H18ClF4N5O3 and a molecular weight of 499.85 g/mol. Its IUPAC name is 3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
PubChem CID166980060
Molecular FormulaC21H18ClF4N5O3
Molecular Weight499.85 g/mol
Exact Mass499.10
IUPAC Name3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
SMILESCNN=C(/C=C(\C=O)Cn1cnc(C(C)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O)C(C)(F)F
InChIInChI=1S/C21H18ClF4N5O3/c1-20(23,24)16(30-28-3)6-13(10-32)9-31-11-29-18(21(2,25)26)17(19(31)33)34-15-5-12(8-27)4-14(22)7-15/h4-7,10-11,28H,9H2,1-3H3/b13-6-,30-16?
InChIKeyIZKMKWHJBXRVRL-HVCFUOFNSA-N
XLogP4.03
TPSA109.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.85
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(difluoromethylidene)-3-oxopyridazin-4-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 135121192
(2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide
CID 144606017
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[3-(1,1-difluoroethyl)-6-hydroxy-1,6-dihydropyridazin-5-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 146260494
3-chloro-5-[1-[(2-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(1,1-difluoroethyl)-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 166979887
N-[(E)-[(E)-4-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-3-methyl-1-pyridin-3-ylbut-2-enylidene]amino]formamide
CID 130436033
3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 130436149
N-[(E)-[(E)-1-[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-(6-methoxy-3-pyridinyl)pent-3-en-2-ylidene]amino]formamide
CID 146621993
3-chloro-5-[4-(1,1-difluoroethyl)-1-[[6-(3-iminoprop-1-en-2-yl)-2-oxo-1H-pyridin-3-yl]methyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 162619846
3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 123814223
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255
3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 135121173
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile (CID 166980060) is 3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile is CNN=C(/C=C(\C=O)Cn1cnc(C(C)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O)C(C)(F)F.
What is the InChIKey of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
The InChIKey is IZKMKWHJBXRVRL-HVCFUOFNSA-N. The full InChI is InChI=1S/C21H18ClF4N5O3/c1-20(23,24)16(30-28-3)6-13(10-32)9-31-11-29-18(21(2,25)26)17(19(31)33)34-15-5-12(8-27)4-14(22)7-15/h4-7,10-11,28H,9H2,1-3H3/b13-6-,30-16?.
What are the key properties of 3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile?
3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile has a molecular weight of 499.85 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 166980060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).