methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate

C10H13FN2O3 — CID 177282223

IUPACmethyl 4-butoxy-5-fluoropyrimidine-2-carboxylate
SMILESCCCCOc1nc(C(=O)OC)ncc1F
InChIInChI=1S/C10H13FN2O3/c1-3-4-5-16-9-7(11)6-12-8(13-9)10(14)15-2/h6H,3-5H2,1-2H3
InChIKeyJUSGEMILXSVZTM-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.58
Rot. Bonds5

About methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate

methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate (PubChem CID 177282223) has the molecular formula C10H13FN2O3 and a molecular weight of 228.22 g/mol. Its IUPAC name is methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-butoxy-5-fluoropyrimidine-2-carboxylate
PubChem CID177282223
Molecular FormulaC10H13FN2O3
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Namemethyl 4-butoxy-5-fluoropyrimidine-2-carboxylate
SMILESCCCCOc1nc(C(=O)OC)ncc1F
InChIInChI=1S/C10H13FN2O3/c1-3-4-5-16-9-7(11)6-12-8(13-9)10(14)15-2/h6H,3-5H2,1-2H3
InChIKeyJUSGEMILXSVZTM-UHFFFAOYSA-N
XLogP1.58
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-butoxy-5-fluoropyrimidine-2-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 4-butoxy-5-fluoropyrimidine-2-carboxylate?
The IUPAC name of methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate (CID 177282223) is methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate is CCCCOc1nc(C(=O)OC)ncc1F.
What is the InChIKey of methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate?
The InChIKey is JUSGEMILXSVZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O3/c1-3-4-5-16-9-7(11)6-12-8(13-9)10(14)15-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate?
methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate has a molecular weight of 228.22 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butoxy-5-fluoropyrimidine-2-carboxylate is sourced from PubChem (CID 177282223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).