1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one

C29H25FN4O2 — CID 58096037

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)c3ccncn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C29H25FN4O2/c1-18-6-7-23(24(30)11-18)20-13-21(27-16-29(36-34-27)26-5-3-4-9-32-26)15-22(14-20)28(35)12-19(2)25-8-10-31-17-33-25/h3-11,13-15,17,19,29H,12,16H2,1-2H3
InChIKeyDALBAFVCDCKPRK-UHFFFAOYSA-N
MW480.54 g/mol
LogP6.23
Rot. Bonds7

About 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one (PubChem CID 58096037) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one
PubChem CID58096037
Molecular FormulaC29H25FN4O2
Molecular Weight480.54 g/mol
Exact Mass480.20
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)c3ccncn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C29H25FN4O2/c1-18-6-7-23(24(30)11-18)20-13-21(27-16-29(36-34-27)26-5-3-4-9-32-26)15-22(14-20)28(35)12-19(2)25-8-10-31-17-33-25/h3-11,13-15,17,19,29H,12,16H2,1-2H3
InChIKeyDALBAFVCDCKPRK-UHFFFAOYSA-N
XLogP6.23
TPSA77.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one with MolForge

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Related Compounds

N-ethyl-N-[(2S)-1-[5-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-3-yl]propan-2-yl]-5-methyl-2-pyrimidin-2-ylbenzamide
CID 72700698
US9969726, Example 82
CID 118586625
US9969726, Example 84
CID 118586689
US9969726, Example 71
CID 118586681
(3S)-3-(5-fluoro-2-pyridinyl)-1-[3-(5-methyl-2-pyridinyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]butan-1-one
CID 42632767
(3S)-1-[3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
CID 42632783
2-[2-(2-Fluoro-4-phenylbenzoyl)morpholin-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 57798477
Methyl 4-[6-ethyl-5-[2-(6-propyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate
CID 58072568
Methyl 4-[6-ethyl-5-[2-(6-ethyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]-2-fluorobenzoate
CID 58072611
(3S)-1-[3-(3-fluoro-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[6-(trifluoromethyl)-3-pyridinyl]butan-1-one
CID 58095932
1-[3-(2-Fluoro-4-methylphenyl)-5-[5-(4-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one
CID 58095933
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one
CID 58095937

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one (CID 58096037) is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)c3ccncn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one?
The InChIKey is DALBAFVCDCKPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2/c1-18-6-7-23(24(30)11-18)20-13-21(27-16-29(36-34-27)26-5-3-4-9-32-26)15-22(14-20)28(35)12-19(2)25-8-10-31-17-33-25/h3-11,13-15,17,19,29H,12,16H2,1-2H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one has a molecular weight of 480.54 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one is sourced from PubChem (CID 58096037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).