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

C14H14FN3O — CID 123953098

IUPAC6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC(C)C1=NC(=O)NC(c2ccc(F)cc2)C1C#N
InChIInChI=1S/C14H14FN3O/c1-8(2)12-11(7-16)13(18-14(19)17-12)9-3-5-10(15)6-4-9/h3-6,8,11,13H,1-2H3,(H,18,19)
InChIKeyRTBMSLXFHDSOPI-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.83
Rot. Bonds2

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

6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 123953098) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID123953098
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC(C)C1=NC(=O)NC(c2ccc(F)cc2)C1C#N
InChIInChI=1S/C14H14FN3O/c1-8(2)12-11(7-16)13(18-14(19)17-12)9-3-5-10(15)6-4-9/h3-6,8,11,13H,1-2H3,(H,18,19)
InChIKeyRTBMSLXFHDSOPI-UHFFFAOYSA-N
XLogP2.83
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile (CID 123953098) is 6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile is CC(C)C1=NC(=O)NC(c2ccc(F)cc2)C1C#N.
What is the InChIKey of 6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is RTBMSLXFHDSOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c1-8(2)12-11(7-16)13(18-14(19)17-12)9-3-5-10(15)6-4-9/h3-6,8,11,13H,1-2H3,(H,18,19).
What are the key properties of 6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile?
6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 259.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-oxo-4-propan-2-yl-5,6-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 123953098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).