3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

C16H14Cl2FN3O2S — CID 20519671

IUPAC3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCc1cccc(CC)c1-n1cc(C#N)c(=O)n(SC(F)(Cl)Cl)c1=O
InChIInChI=1S/C16H14Cl2FN3O2S/c1-3-10-6-5-7-11(4-2)13(10)21-9-12(8-20)14(23)22(15(21)24)25-16(17,18)19/h5-7,9H,3-4H2,1-2H3
InChIKeyROIHDGNRUTTYHE-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.55
Rot. Bonds5

About 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 20519671) has the molecular formula C16H14Cl2FN3O2S and a molecular weight of 402.28 g/mol. Its IUPAC name is 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID20519671
Molecular FormulaC16H14Cl2FN3O2S
Molecular Weight402.28 g/mol
Exact Mass401.02
IUPAC Name3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCc1cccc(CC)c1-n1cc(C#N)c(=O)n(SC(F)(Cl)Cl)c1=O
InChIInChI=1S/C16H14Cl2FN3O2S/c1-3-10-6-5-7-11(4-2)13(10)21-9-12(8-20)14(23)22(15(21)24)25-16(17,18)19/h5-7,9H,3-4H2,1-2H3
InChIKeyROIHDGNRUTTYHE-UHFFFAOYSA-N
XLogP3.55
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 20519671) is 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is CCc1cccc(CC)c1-n1cc(C#N)c(=O)n(SC(F)(Cl)Cl)c1=O.
What is the InChIKey of 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is ROIHDGNRUTTYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FN3O2S/c1-3-10-6-5-7-11(4-2)13(10)21-9-12(8-20)14(23)22(15(21)24)25-16(17,18)19/h5-7,9H,3-4H2,1-2H3.
What are the key properties of 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 402.28 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dichloro(fluoro)methyl]sulfanyl-1-(2,6-diethylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 20519671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).