ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate

C23H21FN4O2 — CID 58513557

IUPACethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(CC)nc2)c(F)c1
InChIInChI=1S/C23H21FN4O2/c1-4-17-9-6-15(13-26-17)7-10-18-14(3)27-23(25)28-21(18)19-11-8-16(12-20(19)24)22(29)30-5-2/h6,8-9,11-13H,4-5H2,1-3H3,(H2,25,27,28)
InChIKeyDBHQTWJPAQWIFV-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.71
Rot. Bonds4

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

ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate (PubChem CID 58513557) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate
PubChem CID58513557
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Nameethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(CC)nc2)c(F)c1
InChIInChI=1S/C23H21FN4O2/c1-4-17-9-6-15(13-26-17)7-10-18-14(3)27-23(25)28-21(18)19-11-8-16(12-20(19)24)22(29)30-5-2/h6,8-9,11-13H,4-5H2,1-3H3,(H2,25,27,28)
InChIKeyDBHQTWJPAQWIFV-UHFFFAOYSA-N
XLogP3.71
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-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 ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate (CID 58513557) is ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate is CCOC(=O)c1ccc(-c2nc(N)nc(C)c2C#Cc2ccc(CC)nc2)c(F)c1.
What is the InChIKey of ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate?
The InChIKey is DBHQTWJPAQWIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-4-17-9-6-15(13-26-17)7-10-18-14(3)27-23(25)28-21(18)19-11-8-16(12-20(19)24)22(29)30-5-2/h6,8-9,11-13H,4-5H2,1-3H3,(H2,25,27,28).
What are the key properties of ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate?
ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate has a molecular weight of 404.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-amino-5-[2-(6-ethyl-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-3-fluorobenzoate is sourced from PubChem (CID 58513557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).