propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate

C16H13ClFN3O2 — CID 139990217

IUPACpropan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate
SMILESCc1ncnc(-c2cc(C(=O)OC(C)C)c(Cl)cc2F)c1C#N
InChIInChI=1S/C16H13ClFN3O2/c1-8(2)23-16(22)10-4-11(14(18)5-13(10)17)15-12(6-19)9(3)20-7-21-15/h4-5,7-8H,1-3H3
InChIKeyWXPIJTDXNYJJQU-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.68
Rot. Bonds3

About propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate

propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate (PubChem CID 139990217) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate
PubChem CID139990217
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Namepropan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate
SMILESCc1ncnc(-c2cc(C(=O)OC(C)C)c(Cl)cc2F)c1C#N
InChIInChI=1S/C16H13ClFN3O2/c1-8(2)23-16(22)10-4-11(14(18)5-13(10)17)15-12(6-19)9(3)20-7-21-15/h4-5,7-8H,1-3H3
InChIKeyWXPIJTDXNYJJQU-UHFFFAOYSA-N
XLogP3.68
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-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 propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate?
The IUPAC name of propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate (CID 139990217) is propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate is Cc1ncnc(-c2cc(C(=O)OC(C)C)c(Cl)cc2F)c1C#N.
What is the InChIKey of propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate?
The InChIKey is WXPIJTDXNYJJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-8(2)23-16(22)10-4-11(14(18)5-13(10)17)15-12(6-19)9(3)20-7-21-15/h4-5,7-8H,1-3H3.
What are the key properties of propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate?
propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate has a molecular weight of 333.75 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-(5-cyano-6-methylpyrimidin-4-yl)-4-fluorobenzoate is sourced from PubChem (CID 139990217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).