(4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate

C20H17FN2O2 — CID 14765883

IUPAC(4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate
SMILESCCCc1ccc(-c2ncc(C(=O)Oc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C20H17FN2O2/c1-2-3-14-4-6-15(7-5-14)19-22-12-16(13-23-19)20(24)25-18-10-8-17(21)9-11-18/h4-13H,2-3H2,1H3
InChIKeyCINNHZGLIZWEGE-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.45
Rot. Bonds5

About (4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate

(4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate (PubChem CID 14765883) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is (4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate
PubChem CID14765883
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name(4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate
SMILESCCCc1ccc(-c2ncc(C(=O)Oc3ccc(F)cc3)cn2)cc1
InChIInChI=1S/C20H17FN2O2/c1-2-3-14-4-6-15(7-5-14)19-22-12-16(13-23-19)20(24)25-18-10-8-17(21)9-11-18/h4-13H,2-3H2,1H3
InChIKeyCINNHZGLIZWEGE-UHFFFAOYSA-N
XLogP4.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of (4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate (CID 14765883) is (4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for (4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate is CCCc1ccc(-c2ncc(C(=O)Oc3ccc(F)cc3)cn2)cc1.
What is the InChIKey of (4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate?
The InChIKey is CINNHZGLIZWEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-2-3-14-4-6-15(7-5-14)19-22-12-16(13-23-19)20(24)25-18-10-8-17(21)9-11-18/h4-13H,2-3H2,1H3.
What are the key properties of (4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate?
(4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-(4-propylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 14765883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).