2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

C19H15Cl3N2OS — CID 135424676

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C19H15Cl3N2OS/c1-11-17(9-14-15(21)3-2-4-16(14)22)23-19(24-18(11)25)26-10-12-5-7-13(20)8-6-12/h2-8H,9-10H2,1H3,(H,23,24,25)
InChIKeyVIUTZIPXDGWWIB-UHFFFAOYSA-N
MW425.77 g/mol
LogP5.92
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135424676) has the molecular formula C19H15Cl3N2OS and a molecular weight of 425.77 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135424676
Molecular FormulaC19H15Cl3N2OS
Molecular Weight425.77 g/mol
Exact Mass424.00
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C19H15Cl3N2OS/c1-11-17(9-14-15(21)3-2-4-16(14)22)23-19(24-18(11)25)26-10-12-5-7-13(20)8-6-12/h2-8H,9-10H2,1H3,(H,23,24,25)
InChIKeyVIUTZIPXDGWWIB-UHFFFAOYSA-N
XLogP5.92
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.77
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
2-{[(2,4-Dichlorophenyl)methyl]sulfanyl}-6-methylpyrimidin-4-ol
CID 135406358
2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135536801
6-Amino-2-[(2,4-dichlorobenzyl)thio]pyrimidin-4-ol
CID 135406307

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (CID 135424676) is 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is VIUTZIPXDGWWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2OS/c1-11-17(9-14-15(21)3-2-4-16(14)22)23-19(24-18(11)25)26-10-12-5-7-13(20)8-6-12/h2-8H,9-10H2,1H3,(H,23,24,25).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 425.77 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135424676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).