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

C21H25FN2O2 — CID 145178779

IUPAC(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane
SMILESC=C(/C=C1/N=C(C(=O)O)C=C(C2CC2)N1C)c1cccc(C)c1F.CC
InChIInChI=1S/C19H19FN2O2.C2H6/c1-11-5-4-6-14(18(11)20)12(2)9-17-21-15(19(23)24)10-16(22(17)3)13-7-8-13;1-2/h4-6,9-10,13H,2,7-8H2,1,3H3,(H,23,24);1-2H3/b17-9-;
InChIKeyHWTCGFDGCIXTEG-WPTDRQDKSA-N
MW356.44 g/mol
LogP4.78
Rot. Bonds4

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

(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane (PubChem CID 145178779) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane.

Molecular Properties

Compound Name(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane
PubChem CID145178779
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane
SMILESC=C(/C=C1/N=C(C(=O)O)C=C(C2CC2)N1C)c1cccc(C)c1F.CC
InChIInChI=1S/C19H19FN2O2.C2H6/c1-11-5-4-6-14(18(11)20)12(2)9-17-21-15(19(23)24)10-16(22(17)3)13-7-8-13;1-2/h4-6,9-10,13H,2,7-8H2,1,3H3,(H,23,24);1-2H3/b17-9-;
InChIKeyHWTCGFDGCIXTEG-WPTDRQDKSA-N
XLogP4.78
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane?
The IUPAC name of (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane (CID 145178779) is (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane.
What is the SMILES notation for (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane?
The canonical SMILES for (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane is C=C(/C=C1/N=C(C(=O)O)C=C(C2CC2)N1C)c1cccc(C)c1F.CC.
What is the InChIKey of (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane?
The InChIKey is HWTCGFDGCIXTEG-WPTDRQDKSA-N. The full InChI is InChI=1S/C19H19FN2O2.C2H6/c1-11-5-4-6-14(18(11)20)12(2)9-17-21-15(19(23)24)10-16(22(17)3)13-7-8-13;1-2/h4-6,9-10,13H,2,7-8H2,1,3H3,(H,23,24);1-2H3/b17-9-;.
What are the key properties of (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane?
(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane has a molecular weight of 356.44 g/mol, XLogP of 4.78, 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)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane is sourced from PubChem (CID 145178779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).