6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C15H16FN3O — CID 134459607

IUPAC6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCCC(C)C1=C(C#N)C(c2ccc(F)cc2)NC(=O)N1
InChIInChI=1S/C15H16FN3O/c1-3-9(2)13-12(8-17)14(19-15(20)18-13)10-4-6-11(16)7-5-10/h4-7,9,14H,3H2,1-2H3,(H2,18,19,20)
InChIKeyARKGZDOTDQZFGR-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.00
Rot. Bonds3

About 6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile

6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 134459607) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is 6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID134459607
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCCC(C)C1=C(C#N)C(c2ccc(F)cc2)NC(=O)N1
InChIInChI=1S/C15H16FN3O/c1-3-9(2)13-12(8-17)14(19-15(20)18-13)10-4-6-11(16)7-5-10/h4-7,9,14H,3H2,1-2H3,(H2,18,19,20)
InChIKeyARKGZDOTDQZFGR-UHFFFAOYSA-N
XLogP3.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 752625
(4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373393
(4S)-4-(4-bromophenyl)-6-tert-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126372692
(4R)-6-tert-butyl-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126375204
4-(4-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720162
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
[(2R)-butan-2-yl] (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 742670
propyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855386
(4S)-4-(4-fluorophenyl)-6-methyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387708
(5S)-5-(4-ethoxyphenyl)imidazolidine-2,4-dione
CID 708719
5-(4-ethylphenyl)imidazolidine-2,4-dione
CID 60693099
1-butan-2-yl-4-fluorobenzene
CID 11829648

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 134459607) is 6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CCC(C)C1=C(C#N)C(c2ccc(F)cc2)NC(=O)N1.
What is the InChIKey of 6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is ARKGZDOTDQZFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-3-9(2)13-12(8-17)14(19-15(20)18-13)10-4-6-11(16)7-5-10/h4-7,9,14H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of 6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 273.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 134459607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).