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

C23H20FN3O3 — CID 70350397

IUPAC(4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate
SMILESCCCCCc1ccc(-c2cnc(OC(=O)Oc3ccc(C#N)c(F)c3)nc2)cc1
InChIInChI=1S/C23H20FN3O3/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-26-22(27-15-19)30-23(28)29-20-11-10-18(13-25)21(24)12-20/h6-12,14-15H,2-5H2,1H3
InChIKeyOCDPCCVDAUVPFT-UHFFFAOYSA-N
MW405.43 g/mol
LogP5.46
Rot. Bonds7

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

(4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate (PubChem CID 70350397) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate
PubChem CID70350397
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name(4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate
SMILESCCCCCc1ccc(-c2cnc(OC(=O)Oc3ccc(C#N)c(F)c3)nc2)cc1
InChIInChI=1S/C23H20FN3O3/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-26-22(27-15-19)30-23(28)29-20-11-10-18(13-25)21(24)12-20/h6-12,14-15H,2-5H2,1H3
InChIKeyOCDPCCVDAUVPFT-UHFFFAOYSA-N
XLogP5.46
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 55.46
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'}

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Related Compounds

(4-cyano-3-fluorophenyl) [5-(2-fluoro-4-heptylphenyl)pyrimidin-2-yl] carbonate
CID 70350433
(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate
CID 70435629
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
(4-cyano-3-fluorophenyl) 5-(5-butyl-2-pyridinyl)pyridine-2-carboxylate
CID 90209311
4-[[4-(5-decylpyrimidin-2-yl)phenyl]methoxy]-2-fluorobenzonitrile
CID 21288785
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]benzonitrile
CID 90209321
4-(5-decyl-2-pyridinyl)-2-fluorobenzonitrile
CID 19859304
2-fluoro-4-(5-hexyl-2-pyridinyl)benzonitrile
CID 22008072
4-[5-(4-decylphenyl)pyrimidin-2-yl]-2,6-difluorobenzonitrile
CID 14618825
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate?
The IUPAC name of (4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate (CID 70350397) is (4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate?
The canonical SMILES for (4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate is CCCCCc1ccc(-c2cnc(OC(=O)Oc3ccc(C#N)c(F)c3)nc2)cc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate?
The InChIKey is OCDPCCVDAUVPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-26-22(27-15-19)30-23(28)29-20-11-10-18(13-25)21(24)12-20/h6-12,14-15H,2-5H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate?
(4-cyano-3-fluorophenyl) [5-(4-pentylphenyl)pyrimidin-2-yl] carbonate has a molecular weight of 405.43 g/mol, XLogP of 5.46, 7 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-(4-pentylphenyl)pyrimidin-2-yl] carbonate is sourced from PubChem (CID 70350397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).