2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

C15H18N2OS — CID 135500862

IUPAC2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cccc(C)c2)n1
InChIInChI=1S/C15H18N2OS/c1-3-5-13-9-14(18)17-15(16-13)19-10-12-7-4-6-11(2)8-12/h4,6-9H,3,5,10H2,1-2H3,(H,16,17,18)
InChIKeyQOZQWKQXLVHPLJ-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.32
Rot. Bonds5

About 2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135500862) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID135500862
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2cccc(C)c2)n1
InChIInChI=1S/C15H18N2OS/c1-3-5-13-9-14(18)17-15(16-13)19-10-12-7-4-6-11(2)8-12/h4,6-9H,3,5,10H2,1-2H3,(H,16,17,18)
InChIKeyQOZQWKQXLVHPLJ-UHFFFAOYSA-N
XLogP3.32
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 135500862) is 2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2cccc(C)c2)n1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is QOZQWKQXLVHPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-3-5-13-9-14(18)17-15(16-13)19-10-12-7-4-6-11(2)8-12/h4,6-9H,3,5,10H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 274.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135500862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).