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

C15H17ClN2OS — CID 135402755

IUPAC2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc(Cl)c2)cc(=O)[nH]1
InChIInChI=1S/C15H17ClN2OS/c1-3-10(2)20-15-17-13(9-14(19)18-15)8-11-5-4-6-12(16)7-11/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyOIUSDMNIGGBAMA-UHFFFAOYSA-N
MW308.83 g/mol
LogP3.90
Rot. Bonds5

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

2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402755) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402755
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2cccc(Cl)c2)cc(=O)[nH]1
InChIInChI=1S/C15H17ClN2OS/c1-3-10(2)20-15-17-13(9-14(19)18-15)8-11-5-4-6-12(16)7-11/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyOIUSDMNIGGBAMA-UHFFFAOYSA-N
XLogP3.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one (CID 135402755) is 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2cccc(Cl)c2)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is OIUSDMNIGGBAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-3-10(2)20-15-17-13(9-14(19)18-15)8-11-5-4-6-12(16)7-11/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(3-chlorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 308.83 g/mol, XLogP of 3.90, 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]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).