4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid

C22H18FN3O2 — CID 58072826

IUPAC4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)O)c(F)c2)cn1
InChIInChI=1S/C22H18FN3O2/c1-3-16-8-5-14(12-24-16)6-9-18-20(4-2)25-13-26-21(18)15-7-10-17(22(27)28)19(23)11-15/h5,7-8,10-13H,3-4H2,1-2H3,(H,27,28)
InChIKeyVSYKQKGFQHALEO-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.90
Rot. Bonds4

About 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid

4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid (PubChem CID 58072826) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid
PubChem CID58072826
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)O)c(F)c2)cn1
InChIInChI=1S/C22H18FN3O2/c1-3-16-8-5-14(12-24-16)6-9-18-20(4-2)25-13-26-21(18)15-7-10-17(22(27)28)19(23)11-15/h5,7-8,10-13H,3-4H2,1-2H3,(H,27,28)
InChIKeyVSYKQKGFQHALEO-UHFFFAOYSA-N
XLogP3.90
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4-(5-Heptylpyrimidin-2-yl)benzoic acid
CID 13765519
6-(Pyridin-3-yl)pyrimidine-4-carboxylic acid
CID 57569654
3-Fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978640
4-(5-Imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
CID 118978744
4-(5-Imidazol-1-yl-2-pyridinyl)benzoic acid
CID 118978824
4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]benzoic acid
CID 124191958
4-(Pyrimidin-2-yl)benzoic acid
CID 1514324
4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid
CID 10402880
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019

Frequently Asked Questions

What is the IUPAC name of 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid (CID 58072826) is 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid is CCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)O)c(F)c2)cn1.
What is the InChIKey of 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid?
The InChIKey is VSYKQKGFQHALEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-3-16-8-5-14(12-24-16)6-9-18-20(4-2)25-13-26-21(18)15-7-10-17(22(27)28)19(23)11-15/h5,7-8,10-13H,3-4H2,1-2H3,(H,27,28).
What are the key properties of 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid?
4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid has a molecular weight of 375.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 58072826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).