1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C22H22N2OS — CID 20897338

IUPAC1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCc1ccc(CSc2nc(=O)n(-c3cccc(C)c3)c3c2CCC3)cc1
InChIInChI=1S/C22H22N2OS/c1-15-9-11-17(12-10-15)14-26-21-19-7-4-8-20(19)24(22(25)23-21)18-6-3-5-16(2)13-18/h3,5-6,9-13H,4,7-8,14H2,1-2H3
InChIKeyVEBUTXWKJQLYQI-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.63
Rot. Bonds4

About 1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 20897338) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID20897338
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCc1ccc(CSc2nc(=O)n(-c3cccc(C)c3)c3c2CCC3)cc1
InChIInChI=1S/C22H22N2OS/c1-15-9-11-17(12-10-15)14-26-21-19-7-4-8-20(19)24(22(25)23-21)18-6-3-5-16(2)13-18/h3,5-6,9-13H,4,7-8,14H2,1-2H3
InChIKeyVEBUTXWKJQLYQI-UHFFFAOYSA-N
XLogP4.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 20897338) is 1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is Cc1ccc(CSc2nc(=O)n(-c3cccc(C)c3)c3c2CCC3)cc1.
What is the InChIKey of 1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is VEBUTXWKJQLYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-15-9-11-17(12-10-15)14-26-21-19-7-4-8-20(19)24(22(25)23-21)18-6-3-5-16(2)13-18/h3,5-6,9-13H,4,7-8,14H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 362.50 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 20897338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).