3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile

C16H16FN3O — CID 136769377

IUPAC3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile
SMILESCc1c(-c2cc(F)cc(C#N)c2)nc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C16H16FN3O/c1-9-13(11-5-10(8-18)6-12(17)7-11)19-15(16(2,3)4)20-14(9)21/h5-7H,1-4H3,(H,19,20,21)
InChIKeyMGWZQXFZYHBRSA-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.05
Rot. Bonds1

About 3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile

3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile (PubChem CID 136769377) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile
PubChem CID136769377
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile
SMILESCc1c(-c2cc(F)cc(C#N)c2)nc(C(C)(C)C)[nH]c1=O
InChIInChI=1S/C16H16FN3O/c1-9-13(11-5-10(8-18)6-12(17)7-11)19-15(16(2,3)4)20-14(9)21/h5-7H,1-4H3,(H,19,20,21)
InChIKeyMGWZQXFZYHBRSA-UHFFFAOYSA-N
XLogP3.05
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile 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 3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile (CID 136769377) is 3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile is Cc1c(-c2cc(F)cc(C#N)c2)nc(C(C)(C)C)[nH]c1=O.
What is the InChIKey of 3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile?
The InChIKey is MGWZQXFZYHBRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c1-9-13(11-5-10(8-18)6-12(17)7-11)19-15(16(2,3)4)20-14(9)21/h5-7H,1-4H3,(H,19,20,21).
What are the key properties of 3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile?
3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile has a molecular weight of 285.32 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 136769377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).