methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate

C20H20F2N2O2 — CID 153354415

IUPACmethyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate
SMILESC=C1N=C(C(=O)OC)C=C(C2CC2)N1/C(F)=C(\C)c1ccc(C)cc1F
InChIInChI=1S/C20H20F2N2O2/c1-11-5-8-15(16(21)9-11)12(2)19(22)24-13(3)23-17(20(25)26-4)10-18(24)14-6-7-14/h5,8-10,14H,3,6-7H2,1-2,4H3/b19-12+
InChIKeyCZRCFRQXXTZKLP-XDHOZWIPSA-N
MW358.39 g/mol
LogP4.49
Rot. Bonds4

About methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate

methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate (PubChem CID 153354415) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate
PubChem CID153354415
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Namemethyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate
SMILESC=C1N=C(C(=O)OC)C=C(C2CC2)N1/C(F)=C(\C)c1ccc(C)cc1F
InChIInChI=1S/C20H20F2N2O2/c1-11-5-8-15(16(21)9-11)12(2)19(22)24-13(3)23-17(20(25)26-4)10-18(24)14-6-7-14/h5,8-10,14H,3,6-7H2,1-2,4H3/b19-12+
InChIKeyCZRCFRQXXTZKLP-XDHOZWIPSA-N
XLogP4.49
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate with MolForge

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Related Compounds

ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178448
ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 166805117
(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
CID 166805173
ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate
CID 166805200
1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone
CID 166805382
methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate
CID 170111163
ethyl (2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-3-methylphenyl)-3-methylpent-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 173977103
1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)-3-methylpent-2-enylidene]-1-methylpyrimidin-4-yl]ethanone
CID 173977107
(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
CID 145178385
ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178617
(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
CID 145178780
ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178447

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate?
The IUPAC name of methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate (CID 153354415) is methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate is C=C1N=C(C(=O)OC)C=C(C2CC2)N1/C(F)=C(\C)c1ccc(C)cc1F.
What is the InChIKey of methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate?
The InChIKey is CZRCFRQXXTZKLP-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c1-11-5-8-15(16(21)9-11)12(2)19(22)24-13(3)23-17(20(25)26-4)10-18(24)14-6-7-14/h5,8-10,14H,3,6-7H2,1-2,4H3/b19-12+.
What are the key properties of methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate?
methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate is sourced from PubChem (CID 153354415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).