methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate

C21H17ClN4O2 — CID 58072841

IUPACmethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate
SMILESCCc1ncnc(-c2ccc(C(=O)OC)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H17ClN4O2/c1-3-18-16(7-4-13-5-9-19(23)24-11-13)20(26-12-25-18)14-6-8-15(17(22)10-14)21(27)28-2/h5-6,8-12H,3H2,1-2H3,(H2,23,24)
InChIKeyYWLZQQKUXYSFPU-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.52
Rot. Bonds3

About methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate

methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate (PubChem CID 58072841) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate
PubChem CID58072841
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Namemethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate
SMILESCCc1ncnc(-c2ccc(C(=O)OC)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H17ClN4O2/c1-3-18-16(7-4-13-5-9-19(23)24-11-13)20(26-12-25-18)14-6-8-15(17(22)10-14)21(27)28-2/h5-6,8-12H,3H2,1-2H3,(H2,23,24)
InChIKeyYWLZQQKUXYSFPU-UHFFFAOYSA-N
XLogP3.52
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate?
The IUPAC name of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate (CID 58072841) is methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate.
What is the SMILES notation for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate?
The canonical SMILES for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate is CCc1ncnc(-c2ccc(C(=O)OC)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate?
The InChIKey is YWLZQQKUXYSFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-3-18-16(7-4-13-5-9-19(23)24-11-13)20(26-12-25-18)14-6-8-15(17(22)10-14)21(27)28-2/h5-6,8-12H,3H2,1-2H3,(H2,23,24).
What are the key properties of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate?
methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate has a molecular weight of 392.85 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoate is sourced from PubChem (CID 58072841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).