3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile

C12H6Cl2FN3O2S — CID 20519642

IUPAC3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)c(=O)n(SC(F)(Cl)Cl)c1=O
InChIInChI=1S/C12H6Cl2FN3O2S/c13-12(14,15)21-18-10(19)8(6-16)7-17(11(18)20)9-4-2-1-3-5-9/h1-5,7H
InChIKeyQOBHFURTXAIAHW-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.43
Rot. Bonds3

About 3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile

3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile (PubChem CID 20519642) has the molecular formula C12H6Cl2FN3O2S and a molecular weight of 346.17 g/mol. Its IUPAC name is 3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile
PubChem CID20519642
Molecular FormulaC12H6Cl2FN3O2S
Molecular Weight346.17 g/mol
Exact Mass344.95
IUPAC Name3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cn(-c2ccccc2)c(=O)n(SC(F)(Cl)Cl)c1=O
InChIInChI=1S/C12H6Cl2FN3O2S/c13-12(14,15)21-18-10(19)8(6-16)7-17(11(18)20)9-4-2-1-3-5-9/h1-5,7H
InChIKeyQOBHFURTXAIAHW-UHFFFAOYSA-N
XLogP2.43
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.43
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-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile (CID 20519642) is 3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile is N#Cc1cn(-c2ccccc2)c(=O)n(SC(F)(Cl)Cl)c1=O.
What is the InChIKey of 3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
The InChIKey is QOBHFURTXAIAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2FN3O2S/c13-12(14,15)21-18-10(19)8(6-16)7-17(11(18)20)9-4-2-1-3-5-9/h1-5,7H.
What are the key properties of 3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile?
3-[dichloro(fluoro)methyl]sulfanyl-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile has a molecular weight of 346.17 g/mol, XLogP of 2.43, 3 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-2,4-dioxo-1-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 20519642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).