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

C21H19ClN2OS — CID 20897283

IUPAC4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCc1ccc(-n2c3c(c(SCc4ccccc4Cl)nc2=O)CCC3)cc1
InChIInChI=1S/C21H19ClN2OS/c1-14-9-11-16(12-10-14)24-19-8-4-6-17(19)20(23-21(24)25)26-13-15-5-2-3-7-18(15)22/h2-3,5,7,9-12H,4,6,8,13H2,1H3
InChIKeyCTOKMTRSTNVISF-UHFFFAOYSA-N
MW382.92 g/mol
LogP4.98
Rot. Bonds4

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

4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 20897283) has the molecular formula C21H19ClN2OS and a molecular weight of 382.92 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID20897283
Molecular FormulaC21H19ClN2OS
Molecular Weight382.92 g/mol
Exact Mass382.09
IUPAC Name4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCc1ccc(-n2c3c(c(SCc4ccccc4Cl)nc2=O)CCC3)cc1
InChIInChI=1S/C21H19ClN2OS/c1-14-9-11-16(12-10-14)24-19-8-4-6-17(19)20(23-21(24)25)26-13-15-5-2-3-7-18(15)22/h2-3,5,7,9-12H,4,6,8,13H2,1H3
InChIKeyCTOKMTRSTNVISF-UHFFFAOYSA-N
XLogP4.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 20897283) is 4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is Cc1ccc(-n2c3c(c(SCc4ccccc4Cl)nc2=O)CCC3)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is CTOKMTRSTNVISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS/c1-14-9-11-16(12-10-14)24-19-8-4-6-17(19)20(23-21(24)25)26-13-15-5-2-3-7-18(15)22/h2-3,5,7,9-12H,4,6,8,13H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 382.92 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 20897283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).