3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one

C26H24N2OS — CID 7748815

IUPAC3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
SMILESCc1ccc(Cn2c(SCCc3ccccc3)nc(-c3ccccc3)cc2=O)cc1
InChIInChI=1S/C26H24N2OS/c1-20-12-14-22(15-13-20)19-28-25(29)18-24(23-10-6-3-7-11-23)27-26(28)30-17-16-21-8-4-2-5-9-21/h2-15,18H,16-17,19H2,1H3
InChIKeyKHQKUASKWMNTMZ-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.60
Rot. Bonds7

About 3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one

3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one (PubChem CID 7748815) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
PubChem CID7748815
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
SMILESCc1ccc(Cn2c(SCCc3ccccc3)nc(-c3ccccc3)cc2=O)cc1
InChIInChI=1S/C26H24N2OS/c1-20-12-14-22(15-13-20)19-28-25(29)18-24(23-10-6-3-7-11-23)27-26(28)30-17-16-21-8-4-2-5-9-21/h2-15,18H,16-17,19H2,1H3
InChIKeyKHQKUASKWMNTMZ-UHFFFAOYSA-N
XLogP5.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
CID 7748253
3-methyl-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
CID 7748818
2-[6-oxo-4-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-1-yl]acetamide
CID 7748819
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one
CID 7748642
3-[(4-methylphenyl)methyl]-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 7265161
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
1-methyl-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 162410054
3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one
CID 46886544
3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
CID 7748257
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[2-(4-methylphenoxy)ethylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 7227057
3-[(2,6-dichlorophenyl)methyl]-2-methyl-6-phenylpyrimidin-4-one
CID 7747856

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one (CID 7748815) is 3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one is Cc1ccc(Cn2c(SCCc3ccccc3)nc(-c3ccccc3)cc2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one?
The InChIKey is KHQKUASKWMNTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS/c1-20-12-14-22(15-13-20)19-28-25(29)18-24(23-10-6-3-7-11-23)27-26(28)30-17-16-21-8-4-2-5-9-21/h2-15,18H,16-17,19H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one?
3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one has a molecular weight of 412.56 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one is sourced from PubChem (CID 7748815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).