1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C18H22N2OS — CID 35573918

IUPAC1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCC(C)Sc1nc(=O)n(CCc2ccccc2)c2c1CCC2
InChIInChI=1S/C18H22N2OS/c1-13(2)22-17-15-9-6-10-16(15)20(18(21)19-17)12-11-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyUZKZETUWYYWMRG-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.48
Rot. Bonds5

About 1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 35573918) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID35573918
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCC(C)Sc1nc(=O)n(CCc2ccccc2)c2c1CCC2
InChIInChI=1S/C18H22N2OS/c1-13(2)22-17-15-9-6-10-16(15)20(18(21)19-17)12-11-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyUZKZETUWYYWMRG-UHFFFAOYSA-N
XLogP3.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 35573918) is 1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is CC(C)Sc1nc(=O)n(CCc2ccccc2)c2c1CCC2.
What is the InChIKey of 1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is UZKZETUWYYWMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13(2)22-17-15-9-6-10-16(15)20(18(21)19-17)12-11-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3.
What are the key properties of 1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 314.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 35573918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).