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

C16H18Cl2N2OS — CID 135402783

IUPAC2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(Cc2c(Cl)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C16H18Cl2N2OS/c1-3-4-8-22-16-19-14(10(2)15(21)20-16)9-11-12(17)6-5-7-13(11)18/h5-7H,3-4,8-9H2,1-2H3,(H,19,20,21)
InChIKeyVYLWKZRBJKKHHL-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.87
Rot. Bonds6

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

2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135402783) has the molecular formula C16H18Cl2N2OS and a molecular weight of 357.31 g/mol. Its IUPAC name is 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135402783
Molecular FormulaC16H18Cl2N2OS
Molecular Weight357.31 g/mol
Exact Mass356.05
IUPAC Name2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCCCSc1nc(Cc2c(Cl)cccc2Cl)c(C)c(=O)[nH]1
InChIInChI=1S/C16H18Cl2N2OS/c1-3-4-8-22-16-19-14(10(2)15(21)20-16)9-11-12(17)6-5-7-13(11)18/h5-7H,3-4,8-9H2,1-2H3,(H,19,20,21)
InChIKeyVYLWKZRBJKKHHL-UHFFFAOYSA-N
XLogP4.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
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
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
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-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
6-Amino-2-[(2,4-dichlorobenzyl)thio]pyrimidin-4-ol
CID 135406307
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402795

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (CID 135402783) is 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is CCCCSc1nc(Cc2c(Cl)cccc2Cl)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is VYLWKZRBJKKHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2OS/c1-3-4-8-22-16-19-14(10(2)15(21)20-16)9-11-12(17)6-5-7-13(11)18/h5-7H,3-4,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 357.31 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).