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

C23H19Cl2N3O2 — CID 58072624

IUPACmethyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2cc(Cl)c(C(=O)OC)c(Cl)c2)cn1
InChIInChI=1S/C23H19Cl2N3O2/c1-4-16-8-6-14(12-26-16)7-9-17-20(5-2)27-13-28-22(17)15-10-18(24)21(19(25)11-15)23(29)30-3/h6,8,10-13H,4-5H2,1-3H3
InChIKeyHYAXZHKNHRKMPX-UHFFFAOYSA-N
MW440.33 g/mol
LogP5.16
Rot. Bonds4

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

methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate (PubChem CID 58072624) has the molecular formula C23H19Cl2N3O2 and a molecular weight of 440.33 g/mol. Its IUPAC name is methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate
PubChem CID58072624
Molecular FormulaC23H19Cl2N3O2
Molecular Weight440.33 g/mol
Exact Mass439.09
IUPAC Namemethyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate
SMILESCCc1ccc(C#Cc2c(CC)ncnc2-c2cc(Cl)c(C(=O)OC)c(Cl)c2)cn1
InChIInChI=1S/C23H19Cl2N3O2/c1-4-16-8-6-14(12-26-16)7-9-17-20(5-2)27-13-28-22(17)15-10-18(24)21(19(25)11-15)23(29)30-3/h6,8,10-13H,4-5H2,1-3H3
InChIKeyHYAXZHKNHRKMPX-UHFFFAOYSA-N
XLogP5.16
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate with MolForge

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Related Compounds

Methyl 4-(2-chloro-4-fluoro-phenyl)-2-(3,5-difluoro-2-pyridyl)-6-methyl-pyrimidine-5-carboxylate
CID 11326852
US9969726, Example 74
CID 118586596
US9969726, Example 78
CID 118586644
Methyl 4-(((4-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)benzoate
CID 20785943
Methyl 4-[6-ethyl-5-[2-(6-propyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate
CID 58072568
Methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate
CID 58072611
Methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2,6-difluorobenzoate
CID 58072634
4-[6-Ethyl-5-[2-(6-propyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid
CID 58072636
Methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-(trifluoromethyl)benzoate
CID 58072714
4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoic acid
CID 58072815
4-[6-Ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoic acid
CID 58072826
4-[5-(6-Amino-pyridin-3-ylethynyl)-6-ethyl-pyrimidin-4-yl]-2-fluoro-benzoic acid methyl ester
CID 58072881

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate (CID 58072624) is methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate is CCc1ccc(C#Cc2c(CC)ncnc2-c2cc(Cl)c(C(=O)OC)c(Cl)c2)cn1.
What is the InChIKey of methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate?
The InChIKey is HYAXZHKNHRKMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2/c1-4-16-8-6-14(12-26-16)7-9-17-20(5-2)27-13-28-22(17)15-10-18(24)21(19(25)11-15)23(29)30-3/h6,8,10-13H,4-5H2,1-3H3.
What are the key properties of methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate?
methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate has a molecular weight of 440.33 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dichloro-4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 58072624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).