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

C24H35FN2O2 — CID 145178384

IUPAC(2E)-6-butyl-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(CCCC)N1C)c1cccc(C)c1F.CC.CC
InChIInChI=1S/C20H23FN2O2.2C2H6/c1-5-6-9-15-12-17(20(24)25)22-18(23(15)4)11-14(3)16-10-7-8-13(2)19(16)21;2*1-2/h7-8,10-12H,3,5-6,9H2,1-2,4H3,(H,24,25);2*1-2H3/b18-11-;;
InChIKeyWMYKRYGGDDEFFD-LITYSXFKSA-N
MW402.55 g/mol
LogP6.59
Rot. Bonds6

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

(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane (PubChem CID 145178384) has the molecular formula C24H35FN2O2 and a molecular weight of 402.55 g/mol. Its IUPAC name is (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane.

Molecular Properties

Compound Name(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane
PubChem CID145178384
Molecular FormulaC24H35FN2O2
Molecular Weight402.55 g/mol
Exact Mass402.27
IUPAC Name(2E)-6-butyl-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(CCCC)N1C)c1cccc(C)c1F.CC.CC
InChIInChI=1S/C20H23FN2O2.2C2H6/c1-5-6-9-15-12-17(20(24)25)22-18(23(15)4)11-14(3)16-10-7-8-13(2)19(16)21;2*1-2/h7-8,10-12H,3,5-6,9H2,1-2,4H3,(H,24,25);2*1-2H3/b18-11-;;
InChIKeyWMYKRYGGDDEFFD-LITYSXFKSA-N
XLogP6.59
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane?
The IUPAC name of (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane (CID 145178384) is (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane.
What is the SMILES notation for (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane?
The canonical SMILES for (2E)-6-butyl-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(CCCC)N1C)c1cccc(C)c1F.CC.CC.
What is the InChIKey of (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane?
The InChIKey is WMYKRYGGDDEFFD-LITYSXFKSA-N. The full InChI is InChI=1S/C20H23FN2O2.2C2H6/c1-5-6-9-15-12-17(20(24)25)22-18(23(15)4)11-14(3)16-10-7-8-13(2)19(16)21;2*1-2/h7-8,10-12H,3,5-6,9H2,1-2,4H3,(H,24,25);2*1-2H3/b18-11-;;.
What are the key properties of (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane?
(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane has a molecular weight of 402.55 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane is sourced from PubChem (CID 145178384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).