4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C19H13Cl2FN2O2S — CID 135948994

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H13Cl2FN2O2S/c20-15-2-1-3-16(21)14(15)8-13-9-18(26)24-19(23-13)27-10-17(25)11-4-6-12(22)7-5-11/h1-7,9H,8,10H2,(H,23,24,26)
InChIKeyBKOMAQMRYJRISX-UHFFFAOYSA-N
MW423.30 g/mol
LogP4.78
Rot. Bonds6

About 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135948994) has the molecular formula C19H13Cl2FN2O2S and a molecular weight of 423.30 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135948994
Molecular FormulaC19H13Cl2FN2O2S
Molecular Weight423.30 g/mol
Exact Mass422.01
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C19H13Cl2FN2O2S/c20-15-2-1-3-16(21)14(15)8-13-9-18(26)24-19(23-13)27-10-17(25)11-4-6-12(22)7-5-11/h1-7,9H,8,10H2,(H,23,24,26)
InChIKeyBKOMAQMRYJRISX-UHFFFAOYSA-N
XLogP4.78
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135948994) is 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)c1ccc(F)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is BKOMAQMRYJRISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN2O2S/c20-15-2-1-3-16(21)14(15)8-13-9-18(26)24-19(23-13)27-10-17(25)11-4-6-12(22)7-5-11/h1-7,9H,8,10H2,(H,23,24,26).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 423.30 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135948994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).