2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

C24H19ClN2O2S — CID 135446852

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C24H19ClN2O2S/c1-15-21(13-18-7-4-6-16-5-2-3-8-20(16)18)26-24(27-23(15)29)30-14-22(28)17-9-11-19(25)12-10-17/h2-12H,13-14H2,1H3,(H,26,27,29)
InChIKeyCFFFHVMLJMFGFZ-UHFFFAOYSA-N
MW434.95 g/mol
LogP5.45
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 135446852) has the molecular formula C24H19ClN2O2S and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
PubChem CID135446852
Molecular FormulaC24H19ClN2O2S
Molecular Weight434.95 g/mol
Exact Mass434.09
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C24H19ClN2O2S/c1-15-21(13-18-7-4-6-16-5-2-3-8-20(16)18)26-24(27-23(15)29)30-14-22(28)17-9-11-19(25)12-10-17/h2-12H,13-14H2,1H3,(H,26,27,29)
InChIKeyCFFFHVMLJMFGFZ-UHFFFAOYSA-N
XLogP5.45
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one (CID 135446852) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is Cc1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is CFFFHVMLJMFGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2S/c1-15-21(13-18-7-4-6-16-5-2-3-8-20(16)18)26-24(27-23(15)29)30-14-22(28)17-9-11-19(25)12-10-17/h2-12H,13-14H2,1H3,(H,26,27,29).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 434.95 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135446852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).