methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate

C23H20FN3O2 — CID 58072611

IUPACmethyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)OC)c(F)c2)cn1
InChIInChI=1S/C23H20FN3O2/c1-4-17-9-6-15(13-25-17)7-10-19-21(5-2)26-14-27-22(19)16-8-11-18(20(24)12-16)23(28)29-3/h6,8-9,11-14H,4-5H2,1-3H3
InChIKeyVUXWXFRFLUXFNG-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.99
Rot. Bonds4

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

methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate (PubChem CID 58072611) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate
PubChem CID58072611
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Namemethyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)OC)c(F)c2)cn1
InChIInChI=1S/C23H20FN3O2/c1-4-17-9-6-15(13-25-17)7-10-19-21(5-2)26-14-27-22(19)16-8-11-18(20(24)12-16)23(28)29-3/h6,8-9,11-14H,4-5H2,1-3H3
InChIKeyVUXWXFRFLUXFNG-UHFFFAOYSA-N
XLogP3.99
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
Ethyl 2,4-diphenyl-5-pyrimidinecarboxylate
CID 1487223
4-(2-Phenyl-5-pyridin-4-yl-1H-imidazol-4-yl)-benzoic acid methyl ester
CID 10665884
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(piperidin-1-ylmethyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411135
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
4-[2-(4-Pyridinylamino)-4-pyrimidinyl]benzoic acid
CID 44453853
4-[2-[(2-Amino-4-pyridinyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453858
4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoic acid
CID 44453953
4-[6-Amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid
CID 162647383
methyl 4-(1H-imidazo[4,5-c]pyridin-1-ylmethyl)benzoate
CID 852091
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid methyl ester
CID 11438191

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate (CID 58072611) is methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate is CCc1ccc(C#Cc2c(CC)ncnc2-c2ccc(C(=O)OC)c(F)c2)cn1.
What is the InChIKey of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate?
The InChIKey is VUXWXFRFLUXFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2/c1-4-17-9-6-15(13-25-17)7-10-19-21(5-2)26-14-27-22(19)16-8-11-18(20(24)12-16)23(28)29-3/h6,8-9,11-14H,4-5H2,1-3H3.
What are the key properties of methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate?
methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate has a molecular weight of 389.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate is sourced from PubChem (CID 58072611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).