methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate

C15H11ClFN3O4 — CID 66954765

IUPACmethyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2=COC(c3ccc(F)cc3)O2)nc(N)c1Cl
InChIInChI=1S/C15H11ClFN3O4/c1-22-14(21)11-10(16)12(18)20-13(19-11)9-6-23-15(24-9)7-2-4-8(17)5-3-7/h2-6,15H,1H3,(H2,18,19,20)
InChIKeyAMRLIUWHHCUIOB-UHFFFAOYSA-N
MW351.72 g/mol
LogP2.68
Rot. Bonds3

About methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate

methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate (PubChem CID 66954765) has the molecular formula C15H11ClFN3O4 and a molecular weight of 351.72 g/mol. Its IUPAC name is methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate
PubChem CID66954765
Molecular FormulaC15H11ClFN3O4
Molecular Weight351.72 g/mol
Exact Mass351.04
IUPAC Namemethyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2=COC(c3ccc(F)cc3)O2)nc(N)c1Cl
InChIInChI=1S/C15H11ClFN3O4/c1-22-14(21)11-10(16)12(18)20-13(19-11)9-6-23-15(24-9)7-2-4-8(17)5-3-7/h2-6,15H,1H3,(H2,18,19,20)
InChIKeyAMRLIUWHHCUIOB-UHFFFAOYSA-N
XLogP2.68
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-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-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate (CID 66954765) is methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate is COC(=O)c1nc(C2=COC(c3ccc(F)cc3)O2)nc(N)c1Cl.
What is the InChIKey of methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate?
The InChIKey is AMRLIUWHHCUIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3O4/c1-22-14(21)11-10(16)12(18)20-13(19-11)9-6-23-15(24-9)7-2-4-8(17)5-3-7/h2-6,15H,1H3,(H2,18,19,20).
What are the key properties of methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate?
methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate has a molecular weight of 351.72 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-chloro-2-[2-(4-fluorophenyl)-1,3-dioxol-4-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 66954765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).