4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile

C15H14F2N4O3S — CID 135421274

IUPAC4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile
SMILESCCN(C)c1nc(S(=O)(=O)c2c(F)cc(C#N)cc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C15H14F2N4O3S/c1-4-21(3)15-19-13(22)8(2)14(20-15)25(23,24)12-10(16)5-9(7-18)6-11(12)17/h5-6H,4H2,1-3H3,(H,19,20,22)
InChIKeyCYCUUCPXICTMDB-UHFFFAOYSA-N
MW368.37 g/mol
LogP1.52
Rot. Bonds4

About 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile

4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile (PubChem CID 135421274) has the molecular formula C15H14F2N4O3S and a molecular weight of 368.37 g/mol. Its IUPAC name is 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile
PubChem CID135421274
Molecular FormulaC15H14F2N4O3S
Molecular Weight368.37 g/mol
Exact Mass368.08
IUPAC Name4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile
SMILESCCN(C)c1nc(S(=O)(=O)c2c(F)cc(C#N)cc2F)c(C)c(=O)[nH]1
InChIInChI=1S/C15H14F2N4O3S/c1-4-21(3)15-19-13(22)8(2)14(20-15)25(23,24)12-10(16)5-9(7-18)6-11(12)17/h5-6H,4H2,1-3H3,(H,19,20,22)
InChIKeyCYCUUCPXICTMDB-UHFFFAOYSA-N
XLogP1.52
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile 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 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile (CID 135421274) is 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile is CCN(C)c1nc(S(=O)(=O)c2c(F)cc(C#N)cc2F)c(C)c(=O)[nH]1.
What is the InChIKey of 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile?
The InChIKey is CYCUUCPXICTMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O3S/c1-4-21(3)15-19-13(22)8(2)14(20-15)25(23,24)12-10(16)5-9(7-18)6-11(12)17/h5-6H,4H2,1-3H3,(H,19,20,22).
What are the key properties of 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile?
4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile has a molecular weight of 368.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[ethyl(methyl)amino]-5-methyl-6-oxo-1H-pyrimidin-4-yl]sulfonyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 135421274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).