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

C18H16N2OS — CID 135425013

IUPAC2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCc1ccccc1CSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C18H16N2OS/c1-13-7-5-6-10-15(13)12-22-18-19-16(11-17(21)20-18)14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,19,20,21)
InChIKeySXPOFBPSRFTBAT-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.04
Rot. Bonds4

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

2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (PubChem CID 135425013) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
PubChem CID135425013
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
SMILESCc1ccccc1CSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C18H16N2OS/c1-13-7-5-6-10-15(13)12-22-18-19-16(11-17(21)20-18)14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,19,20,21)
InChIKeySXPOFBPSRFTBAT-UHFFFAOYSA-N
XLogP4.04
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402797
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
2-(Cyclohexylsulfanyl)-6-[1-(naphthalen-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 135402737
2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
CID 135402745
6-[(2,6-Difluorophenyl)methyl]-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402749
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402753
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402795
2-(Butan-2-ylsulfanyl)-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402812

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one (CID 135425013) is 2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is Cc1ccccc1CSc1nc(-c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is SXPOFBPSRFTBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-13-7-5-6-10-15(13)12-22-18-19-16(11-17(21)20-18)14-8-3-2-4-9-14/h2-11H,12H2,1H3,(H,19,20,21).
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one?
2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 308.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135425013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).