(3-fluorophenyl) 4-aminopyrimidine-2-carboxylate

C11H8FN3O2 — CID 117213026

IUPAC(3-fluorophenyl) 4-aminopyrimidine-2-carboxylate
SMILESNc1ccnc(C(=O)Oc2cccc(F)c2)n1
InChIInChI=1S/C11H8FN3O2/c12-7-2-1-3-8(6-7)17-11(16)10-14-5-4-9(13)15-10/h1-6H,(H2,13,14,15)
InChIKeyNJSMESMHCMXPHI-UHFFFAOYSA-N
MW233.20 g/mol
LogP1.42
Rot. Bonds2

About (3-fluorophenyl) 4-aminopyrimidine-2-carboxylate

(3-fluorophenyl) 4-aminopyrimidine-2-carboxylate (PubChem CID 117213026) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is (3-fluorophenyl) 4-aminopyrimidine-2-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl) 4-aminopyrimidine-2-carboxylate
PubChem CID117213026
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name(3-fluorophenyl) 4-aminopyrimidine-2-carboxylate
SMILESNc1ccnc(C(=O)Oc2cccc(F)c2)n1
InChIInChI=1S/C11H8FN3O2/c12-7-2-1-3-8(6-7)17-11(16)10-14-5-4-9(13)15-10/h1-6H,(H2,13,14,15)
InChIKeyNJSMESMHCMXPHI-UHFFFAOYSA-N
XLogP1.42
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 4-aminopyrimidine-2-carboxylate?
The IUPAC name of (3-fluorophenyl) 4-aminopyrimidine-2-carboxylate (CID 117213026) is (3-fluorophenyl) 4-aminopyrimidine-2-carboxylate.
What is the SMILES notation for (3-fluorophenyl) 4-aminopyrimidine-2-carboxylate?
The canonical SMILES for (3-fluorophenyl) 4-aminopyrimidine-2-carboxylate is Nc1ccnc(C(=O)Oc2cccc(F)c2)n1.
What is the InChIKey of (3-fluorophenyl) 4-aminopyrimidine-2-carboxylate?
The InChIKey is NJSMESMHCMXPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-7-2-1-3-8(6-7)17-11(16)10-14-5-4-9(13)15-10/h1-6H,(H2,13,14,15).
What are the key properties of (3-fluorophenyl) 4-aminopyrimidine-2-carboxylate?
(3-fluorophenyl) 4-aminopyrimidine-2-carboxylate has a molecular weight of 233.20 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 4-aminopyrimidine-2-carboxylate is sourced from PubChem (CID 117213026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).