methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate

C14H11ClFN3O2 — CID 59432081

IUPACmethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(F)c2)nc1C(=O)OC
InChIInChI=1S/C14H11ClFN3O2/c1-3-8-11(14(20)21-2)18-13(19-12(8)17)7-4-5-9(15)10(16)6-7/h3-6H,1H2,2H3,(H2,17,18,19)
InChIKeyJGCCDAAQBCNOHT-UHFFFAOYSA-N
MW307.71 g/mol
LogP2.95
Rot. Bonds3

About methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate

methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate (PubChem CID 59432081) has the molecular formula C14H11ClFN3O2 and a molecular weight of 307.71 g/mol. Its IUPAC name is methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate
PubChem CID59432081
Molecular FormulaC14H11ClFN3O2
Molecular Weight307.71 g/mol
Exact Mass307.05
IUPAC Namemethyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(F)c2)nc1C(=O)OC
InChIInChI=1S/C14H11ClFN3O2/c1-3-8-11(14(20)21-2)18-13(19-12(8)17)7-4-5-9(15)10(16)6-7/h3-6H,1H2,2H3,(H2,17,18,19)
InChIKeyJGCCDAAQBCNOHT-UHFFFAOYSA-N
XLogP2.95
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate 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 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate (CID 59432081) is methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate is C=Cc1c(N)nc(-c2ccc(Cl)c(F)c2)nc1C(=O)OC.
What is the InChIKey of methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate?
The InChIKey is JGCCDAAQBCNOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2/c1-3-8-11(14(20)21-2)18-13(19-12(8)17)7-4-5-9(15)10(16)6-7/h3-6H,1H2,2H3,(H2,17,18,19).
What are the key properties of methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate?
methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate has a molecular weight of 307.71 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(4-chloro-3-fluorophenyl)-5-ethenylpyrimidine-4-carboxylate is sourced from PubChem (CID 59432081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).