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

C26H23ClN2O2S — CID 135446864

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C26H23ClN2O2S/c1-16(2)24-22(14-19-8-5-7-17-6-3-4-9-21(17)19)28-26(29-25(24)31)32-15-23(30)18-10-12-20(27)13-11-18/h3-13,16H,14-15H2,1-2H3,(H,28,29,31)
InChIKeyCLADJSDWAATEGE-UHFFFAOYSA-N
MW463.00 g/mol
LogP6.27
Rot. Bonds7

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

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135446864) has the molecular formula C26H23ClN2O2S and a molecular weight of 463.00 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135446864
Molecular FormulaC26H23ClN2O2S
Molecular Weight463.00 g/mol
Exact Mass462.12
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C26H23ClN2O2S/c1-16(2)24-22(14-19-8-5-7-17-6-3-4-9-21(17)19)28-26(29-25(24)31)32-15-23(30)18-10-12-20(27)13-11-18/h3-13,16H,14-15H2,1-2H3,(H,28,29,31)
InChIKeyCLADJSDWAATEGE-UHFFFAOYSA-N
XLogP6.27
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 56.27
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-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one (CID 135446864) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(Cc2cccc3ccccc23)nc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is CLADJSDWAATEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2S/c1-16(2)24-22(14-19-8-5-7-17-6-3-4-9-21(17)19)28-26(29-25(24)31)32-15-23(30)18-10-12-20(27)13-11-18/h3-13,16H,14-15H2,1-2H3,(H,28,29,31).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 463.00 g/mol, XLogP of 6.27, 7 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-4-(naphthalen-1-ylmethyl)-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135446864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).