4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one

C19H14Cl2N2O2S — CID 135949011

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)c1ccccc1
InChIInChI=1S/C19H14Cl2N2O2S/c20-15-7-4-8-16(21)14(15)9-13-10-18(25)23-19(22-13)26-11-17(24)12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,22,23,25)
InChIKeyKPHJUZLFHQUVJO-UHFFFAOYSA-N
MW405.31 g/mol
LogP4.64
Rot. Bonds6

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

4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135949011) has the molecular formula C19H14Cl2N2O2S and a molecular weight of 405.31 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one
PubChem CID135949011
Molecular FormulaC19H14Cl2N2O2S
Molecular Weight405.31 g/mol
Exact Mass404.02
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)c1ccccc1
InChIInChI=1S/C19H14Cl2N2O2S/c20-15-7-4-8-16(21)14(15)9-13-10-18(25)23-19(22-13)26-11-17(24)12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,22,23,25)
InChIKeyKPHJUZLFHQUVJO-UHFFFAOYSA-N
XLogP4.64
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 54.64
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-phenacylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one (CID 135949011) is 4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one is O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)c1ccccc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is KPHJUZLFHQUVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O2S/c20-15-7-4-8-16(21)14(15)9-13-10-18(25)23-19(22-13)26-11-17(24)12-5-2-1-3-6-12/h1-8,10H,9,11H2,(H,22,23,25).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-phenacylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 405.31 g/mol, XLogP of 4.64, 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-phenacylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).