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

C20H21FN2O2 — CID 145178446

IUPAC(2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
SMILESC=C(/C=C1/N=C(C(=O)O)C=C(C2CCC2)N1C)c1cccc(C)c1F
InChIInChI=1S/C20H21FN2O2/c1-12-6-4-9-15(19(12)21)13(2)10-18-22-16(20(24)25)11-17(23(18)3)14-7-5-8-14/h4,6,9-11,14H,2,5,7-8H2,1,3H3,(H,24,25)/b18-10-
InChIKeyXSBQMMOSPDCTHA-ZDLGFXPLSA-N
MW340.40 g/mol
LogP4.14
Rot. Bonds4

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

(2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid (PubChem CID 145178446) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name(2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
PubChem CID145178446
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
SMILESC=C(/C=C1/N=C(C(=O)O)C=C(C2CCC2)N1C)c1cccc(C)c1F
InChIInChI=1S/C20H21FN2O2/c1-12-6-4-9-15(19(12)21)13(2)10-18-22-16(20(24)25)11-17(23(18)3)14-7-5-8-14/h4,6,9-11,14H,2,5,7-8H2,1,3H3,(H,24,25)/b18-10-
InChIKeyXSBQMMOSPDCTHA-ZDLGFXPLSA-N
XLogP4.14
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
The IUPAC name of (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid (CID 145178446) is (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid is C=C(/C=C1/N=C(C(=O)O)C=C(C2CCC2)N1C)c1cccc(C)c1F.
What is the InChIKey of (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
The InChIKey is XSBQMMOSPDCTHA-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-12-6-4-9-15(19(12)21)13(2)10-18-22-16(20(24)25)11-17(23(18)3)14-7-5-8-14/h4,6,9-11,14H,2,5,7-8H2,1,3H3,(H,24,25)/b18-10-.
What are the key properties of (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
(2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 145178446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).