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

C21H16ClFN4O2 — CID 58073081

IUPACmethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate
SMILESCCc1ncnc(-c2cc(F)c(C(=O)OC)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H16ClFN4O2/c1-3-17-14(6-4-12-5-7-18(24)25-10-12)20(27-11-26-17)13-8-15(22)19(16(23)9-13)21(28)29-2/h5,7-11H,3H2,1-2H3,(H2,24,25)
InChIKeyGWVKRQHPTDNBIE-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.66
Rot. Bonds3

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

methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate (PubChem CID 58073081) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate
PubChem CID58073081
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Namemethyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate
SMILESCCc1ncnc(-c2cc(F)c(C(=O)OC)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H16ClFN4O2/c1-3-17-14(6-4-12-5-7-18(24)25-10-12)20(27-11-26-17)13-8-15(22)19(16(23)9-13)21(28)29-2/h5,7-11H,3H2,1-2H3,(H2,24,25)
InChIKeyGWVKRQHPTDNBIE-UHFFFAOYSA-N
XLogP3.66
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.66
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-chloro-6-fluorobenzoate 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-chloro-6-fluorobenzoate?
The IUPAC name of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate (CID 58073081) is methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate.
What is the SMILES notation for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate?
The canonical SMILES for methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate is CCc1ncnc(-c2cc(F)c(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-chloro-6-fluorobenzoate?
The InChIKey is GWVKRQHPTDNBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-3-17-14(6-4-12-5-7-18(24)25-10-12)20(27-11-26-17)13-8-15(22)19(16(23)9-13)21(28)29-2/h5,7-11H,3H2,1-2H3,(H2,24,25).
What are the key properties of methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate?
methyl 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoate has a molecular weight of 410.84 g/mol, XLogP of 3.66, 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-chloro-6-fluorobenzoate is sourced from PubChem (CID 58073081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).