2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

C16H19ClN2OS — CID 135402764

IUPAC2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc(Cl)c2)c(C)c(=O)[nH]1
InChIInChI=1S/C16H19ClN2OS/c1-4-10(2)21-16-18-14(11(3)15(20)19-16)9-12-6-5-7-13(17)8-12/h5-8,10H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyIACZUQUSRYEPFS-UHFFFAOYSA-N
MW322.86 g/mol
LogP4.21
Rot. Bonds5

About 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135402764) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135402764
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc(Cl)c2)c(C)c(=O)[nH]1
InChIInChI=1S/C16H19ClN2OS/c1-4-10(2)21-16-18-14(11(3)15(20)19-16)9-12-6-5-7-13(17)8-12/h5-8,10H,4,9H2,1-3H3,(H,18,19,20)
InChIKeyIACZUQUSRYEPFS-UHFFFAOYSA-N
XLogP4.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
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-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
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-(2-methylbenzylthio)pyrimidin-4(3H)-one
CID 136086743
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
4-Amino-2-(3-chlorophenylmethylthio)-6-hydroxypyrimidine
CID 135427712

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (CID 135402764) is 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2cccc(Cl)c2)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is IACZUQUSRYEPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-4-10(2)21-16-18-14(11(3)15(20)19-16)9-12-6-5-7-13(17)8-12/h5-8,10H,4,9H2,1-3H3,(H,18,19,20).
What are the key properties of 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 322.86 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).