[3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate

C18H10ClN3O2 — CID 175457737

IUPAC[3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate
SMILESN#Cc1cc(OC(=O)c2ccncn2)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H10ClN3O2/c19-15-3-1-13(2-4-15)14-7-12(10-20)8-16(9-14)24-18(23)17-5-6-21-11-22-17/h1-9,11H
InChIKeyYKUMKPGPEGKRRX-UHFFFAOYSA-N
MW335.75 g/mol
LogP3.89
Rot. Bonds3

About [3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate

[3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate (PubChem CID 175457737) has the molecular formula C18H10ClN3O2 and a molecular weight of 335.75 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate
PubChem CID175457737
Molecular FormulaC18H10ClN3O2
Molecular Weight335.75 g/mol
Exact Mass335.05
IUPAC Name[3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate
SMILESN#Cc1cc(OC(=O)c2ccncn2)cc(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H10ClN3O2/c19-15-3-1-13(2-4-15)14-7-12(10-20)8-16(9-14)24-18(23)17-5-6-21-11-22-17/h1-9,11H
InChIKeyYKUMKPGPEGKRRX-UHFFFAOYSA-N
XLogP3.89
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 53.89
H-Bond Donors ≤ 50
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-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate?
The IUPAC name of [3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate (CID 175457737) is [3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate.
What is the SMILES notation for [3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate?
The canonical SMILES for [3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate is N#Cc1cc(OC(=O)c2ccncn2)cc(-c2ccc(Cl)cc2)c1.
What is the InChIKey of [3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate?
The InChIKey is YKUMKPGPEGKRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O2/c19-15-3-1-13(2-4-15)14-7-12(10-20)8-16(9-14)24-18(23)17-5-6-21-11-22-17/h1-9,11H.
What are the key properties of [3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate?
[3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate has a molecular weight of 335.75 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-cyanophenyl] pyrimidine-4-carboxylate is sourced from PubChem (CID 175457737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).