2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one

C23H19ClN2OS — CID 7748728

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cccc3ccccc23)c(SCc2ccccc2Cl)n1
InChIInChI=1S/C23H19ClN2OS/c1-16-13-22(27)26(14-18-10-6-9-17-7-2-4-11-20(17)18)23(25-16)28-15-19-8-3-5-12-21(19)24/h2-13H,14-15H2,1H3
InChIKeyFPDQLIIABNHHRK-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.70
Rot. Bonds5

About 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one

2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one (PubChem CID 7748728) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one
PubChem CID7748728
Molecular FormulaC23H19ClN2OS
Molecular Weight406.94 g/mol
Exact Mass406.09
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one
SMILESCc1cc(=O)n(Cc2cccc3ccccc23)c(SCc2ccccc2Cl)n1
InChIInChI=1S/C23H19ClN2OS/c1-16-13-22(27)26(14-18-10-6-9-17-7-2-4-11-20(17)18)23(25-16)28-15-19-8-3-5-12-21(19)24/h2-13H,14-15H2,1H3
InChIKeyFPDQLIIABNHHRK-UHFFFAOYSA-N
XLogP5.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one
CID 7748642
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
4-benzyl-3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 7988898
2-[(2-chlorophenyl)methylsulfanyl]-3-methoxyquinazolin-4-one
CID 936945
4-[(2-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769900
3-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 21371378
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 7672143
1-[2-(2-chlorophenyl)ethyl]naphthalene
CID 20686215
[2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]phenyl]boronic acid
CID 63770082

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one (CID 7748728) is 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one is Cc1cc(=O)n(Cc2cccc3ccccc23)c(SCc2ccccc2Cl)n1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one?
The InChIKey is FPDQLIIABNHHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c1-16-13-22(27)26(14-18-10-6-9-17-7-2-4-11-20(17)18)23(25-16)28-15-19-8-3-5-12-21(19)24/h2-13H,14-15H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one?
2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one has a molecular weight of 406.94 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 7748728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).