phenyl pyrimidine-5-carboxylate

C11H8N2O2 — CID 84819289

IUPACphenyl pyrimidine-5-carboxylate
SMILESO=C(Oc1ccccc1)c1cncnc1
InChIInChI=1S/C11H8N2O2/c14-11(9-6-12-8-13-7-9)15-10-4-2-1-3-5-10/h1-8H
InChIKeyOPJANOMIJPXUHG-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.70
Rot. Bonds2

About phenyl pyrimidine-5-carboxylate

phenyl pyrimidine-5-carboxylate (PubChem CID 84819289) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is phenyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Namephenyl pyrimidine-5-carboxylate
PubChem CID84819289
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Namephenyl pyrimidine-5-carboxylate
SMILESO=C(Oc1ccccc1)c1cncnc1
InChIInChI=1S/C11H8N2O2/c14-11(9-6-12-8-13-7-9)15-10-4-2-1-3-5-10/h1-8H
InChIKeyOPJANOMIJPXUHG-UHFFFAOYSA-N
XLogP1.70
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-phenoxy-2-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2745540
4-Phenoxy-2-phenylpyrimidine-5-carboxylic acid
CID 1474633
Ethyl 4-phenoxy-2-phenyl-5-pyrimidinecarboxylate
CID 1474625
3-[4-(2-Pyrimidinyloxy)phenyl]acrylic acid
CID 5706800
2-Chloro-4-phenoxypyrimidine-5-carbonitrile
CID 145969756
5-Phenoxypyrimidine
CID 76850150
Ethyl 4-amino-2-(4-butoxyphenyl)-5-pyrimidinecarboxylate
CID 2057828
2-Chloro-5-methyl-4-phenoxypyrimidine
CID 59868882
4-Phenoxypyrimidin-2-amine
CID 68384928
5-Methyl-2,4-diphenoxy-pyrimidine
CID 3008442
3-((Pyrimidin-2-ylamino)methylene)chromane-2,4-dione
CID 135412568
2-Chloro-4-phenoxy-5-(trifluoromethyl)pyrimidine
CID 145967653

Frequently Asked Questions

What is the IUPAC name of phenyl pyrimidine-5-carboxylate?
The IUPAC name of phenyl pyrimidine-5-carboxylate (CID 84819289) is phenyl pyrimidine-5-carboxylate.
What is the SMILES notation for phenyl pyrimidine-5-carboxylate?
The canonical SMILES for phenyl pyrimidine-5-carboxylate is O=C(Oc1ccccc1)c1cncnc1.
What is the InChIKey of phenyl pyrimidine-5-carboxylate?
The InChIKey is OPJANOMIJPXUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c14-11(9-6-12-8-13-7-9)15-10-4-2-1-3-5-10/h1-8H.
What are the key properties of phenyl pyrimidine-5-carboxylate?
phenyl pyrimidine-5-carboxylate has a molecular weight of 200.20 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl pyrimidine-5-carboxylate is sourced from PubChem (CID 84819289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).