(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid

C21H23FN2O2 — CID 166805173

IUPAC(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
SMILESCC(C)=C(/C=C1/N=C(C(=O)O)C=C(C2CC2)N1C)c1cccc(C)c1F
InChIInChI=1S/C21H23FN2O2/c1-12(2)16(15-7-5-6-13(3)20(15)22)10-19-23-17(21(25)26)11-18(24(19)4)14-8-9-14/h5-7,10-11,14H,8-9H2,1-4H3,(H,25,26)/b19-10-
InChIKeyNNIRMFURKBXRFN-GRSHGNNSSA-N
MW354.43 g/mol
LogP4.53
Rot. Bonds4

About (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid

(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid (PubChem CID 166805173) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
PubChem CID166805173
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
SMILESCC(C)=C(/C=C1/N=C(C(=O)O)C=C(C2CC2)N1C)c1cccc(C)c1F
InChIInChI=1S/C21H23FN2O2/c1-12(2)16(15-7-5-6-13(3)20(15)22)10-19-23-17(21(25)26)11-18(24(19)4)14-8-9-14/h5-7,10-11,14H,8-9H2,1-4H3,(H,25,26)/b19-10-
InChIKeyNNIRMFURKBXRFN-GRSHGNNSSA-N
XLogP4.53
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 166805117
(Z)-4-[4-[(E,1E)-1-(4-acetyl-6-ethyl-1-methylpyrimidin-2-ylidene)but-2-en-2-yl]-3-fluoro-2-methylphenyl]-2-methylidenebut-3-enoic acid
CID 166805180
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
(E)-3-[3-[(3E)-3-(4-carbamoyl-6-ethyl-1-methylpyrimidin-2-ylidene)prop-1-en-2-yl]-2-fluorophenyl]prop-2-enoic acid
CID 166805386
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

Frequently Asked Questions

What is the IUPAC name of (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
The IUPAC name of (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid (CID 166805173) is (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid is CC(C)=C(/C=C1/N=C(C(=O)O)C=C(C2CC2)N1C)c1cccc(C)c1F.
What is the InChIKey of (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
The InChIKey is NNIRMFURKBXRFN-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-12(2)16(15-7-5-6-13(3)20(15)22)10-19-23-17(21(25)26)11-18(24(19)4)14-8-9-14/h5-7,10-11,14H,8-9H2,1-4H3,(H,25,26)/b19-10-.
What are the key properties of (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 166805173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).