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

C15H17ClN2OS — CID 135617939

IUPAC5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(SC(C)C)[nH]c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2OS/c1-9(2)20-15-17-10(3)13(14(19)18-15)8-11-4-6-12(16)7-5-11/h4-7,9H,8H2,1-3H3,(H,17,18,19)
InChIKeyGYYROXNJQOTYAB-UHFFFAOYSA-N
MW308.83 g/mol
LogP3.82
Rot. Bonds4

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

5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135617939) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135617939
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(SC(C)C)[nH]c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2OS/c1-9(2)20-15-17-10(3)13(14(19)18-15)8-11-4-6-12(16)7-5-11/h4-7,9H,8H2,1-3H3,(H,17,18,19)
InChIKeyGYYROXNJQOTYAB-UHFFFAOYSA-N
XLogP3.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 801753
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one
CID 136779695
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
5-[(4-methoxyphenyl)methyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135547375
2-[[5-[(4-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 136687912
5-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 136780202
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
CID 136687891
2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 135644686
2-(5-chloro-2-methoxyanilino)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 136779002
5-[(4-chlorophenyl)methyl]-4,6-dimethyl-1H-pyrimidine-2-thione
CID 54287133
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135617939) is 5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is Cc1nc(SC(C)C)[nH]c(=O)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is GYYROXNJQOTYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-9(2)20-15-17-10(3)13(14(19)18-15)8-11-4-6-12(16)7-5-11/h4-7,9H,8H2,1-3H3,(H,17,18,19).
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one?
5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 308.83 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135617939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).