(4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate

C25H23F2N3O3 — CID 70350433

IUPAC(4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate
SMILESCCCCCCCc1ccc(-c2cnc(OC(=O)Oc3ccc(C#N)c(F)c3)nc2)c(F)c1
InChIInChI=1S/C25H23F2N3O3/c1-2-3-4-5-6-7-17-8-11-21(23(27)12-17)19-15-29-24(30-16-19)33-25(31)32-20-10-9-18(14-28)22(26)13-20/h8-13,15-16H,2-7H2,1H3
InChIKeyWNQWUAMKWGBIEW-UHFFFAOYSA-N
MW451.47 g/mol
LogP6.38
Rot. Bonds9

About (4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate

(4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate (PubChem CID 70350433) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate
PubChem CID70350433
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Name(4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate
SMILESCCCCCCCc1ccc(-c2cnc(OC(=O)Oc3ccc(C#N)c(F)c3)nc2)c(F)c1
InChIInChI=1S/C25H23F2N3O3/c1-2-3-4-5-6-7-17-8-11-21(23(27)12-17)19-15-29-24(30-16-19)33-25(31)32-20-10-9-18(14-28)22(26)13-20/h8-13,15-16H,2-7H2,1H3
InChIKeyWNQWUAMKWGBIEW-UHFFFAOYSA-N
XLogP6.38
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate 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 (4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate?
The IUPAC name of (4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate (CID 70350433) is (4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate?
The canonical SMILES for (4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate is CCCCCCCc1ccc(-c2cnc(OC(=O)Oc3ccc(C#N)c(F)c3)nc2)c(F)c1.
What is the InChIKey of (4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate?
The InChIKey is WNQWUAMKWGBIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-2-3-4-5-6-7-17-8-11-21(23(27)12-17)19-15-29-24(30-16-19)33-25(31)32-20-10-9-18(14-28)22(26)13-20/h8-13,15-16H,2-7H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate?
(4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate has a molecular weight of 451.47 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate is sourced from PubChem (CID 70350433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).