ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate

C23H29FN2O2 — CID 166805117

IUPACethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate
SMILESC/C=C(\C=C1\N=C(C(=O)OCC)C=C(CCCC)N1C)c1cccc(C)c1F
InChIInChI=1S/C23H29FN2O2/c1-6-9-12-18-15-20(23(27)28-8-3)25-21(26(18)5)14-17(7-2)19-13-10-11-16(4)22(19)24/h7,10-11,13-15H,6,8-9,12H2,1-5H3/b17-7+,21-14-
InChIKeySZMTXQVEAQVLOR-AWVCCGHUSA-N
MW384.50 g/mol
LogP5.40
Rot. Bonds7

About ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate

ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate (PubChem CID 166805117) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate
PubChem CID166805117
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Nameethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate
SMILESC/C=C(\C=C1\N=C(C(=O)OCC)C=C(CCCC)N1C)c1cccc(C)c1F
InChIInChI=1S/C23H29FN2O2/c1-6-9-12-18-15-20(23(27)28-8-3)25-21(26(18)5)14-17(7-2)19-13-10-11-16(4)22(19)24/h7,10-11,13-15H,6,8-9,12H2,1-5H3/b17-7+,21-14-
InChIKeySZMTXQVEAQVLOR-AWVCCGHUSA-N
XLogP5.40
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
CID 145178446
ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178448
methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate
CID 153354415
(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde
CID 166805124
(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
ethyl (E)-3-[3-[(3E)-3-[6-ethyl-4-[hexan-2-yl(methyl)carbamoyl]-1-methylpyrimidin-2-ylidene]prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoate
CID 166805223
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
(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
CID 145178385
1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone
CID 145178570
ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178617

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate (CID 166805117) is ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate is C/C=C(\C=C1\N=C(C(=O)OCC)C=C(CCCC)N1C)c1cccc(C)c1F.
What is the InChIKey of ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The InChIKey is SZMTXQVEAQVLOR-AWVCCGHUSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-6-9-12-18-15-20(23(27)28-8-3)25-21(26(18)5)14-17(7-2)19-13-10-11-16(4)22(19)24/h7,10-11,13-15H,6,8-9,12H2,1-5H3/b17-7+,21-14-.
What are the key properties of ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate?
ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 166805117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).