5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C21H19ClN2OS — CID 135932459

IUPAC5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1C(Cc1ccccc1)CC2
InChIInChI=1S/C21H19ClN2OS/c22-17-9-6-15(7-10-17)13-26-21-23-18-11-8-16(19(18)20(25)24-21)12-14-4-2-1-3-5-14/h1-7,9-10,16H,8,11-13H2,(H,23,24,25)
InChIKeySCPZKKACZBRJQN-UHFFFAOYSA-N
MW382.92 g/mol
LogP4.99
Rot. Bonds5

About 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135932459) has the molecular formula C21H19ClN2OS and a molecular weight of 382.92 g/mol. Its IUPAC name is 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135932459
Molecular FormulaC21H19ClN2OS
Molecular Weight382.92 g/mol
Exact Mass382.09
IUPAC Name5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1C(Cc1ccccc1)CC2
InChIInChI=1S/C21H19ClN2OS/c22-17-9-6-15(7-10-17)13-26-21-23-18-11-8-16(19(18)20(25)24-21)12-14-4-2-1-3-5-14/h1-7,9-10,16H,8,11-13H2,(H,23,24,25)
InChIKeySCPZKKACZBRJQN-UHFFFAOYSA-N
XLogP4.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135932459) is 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1C(Cc1ccccc1)CC2.
What is the InChIKey of 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is SCPZKKACZBRJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS/c22-17-9-6-15(7-10-17)13-26-21-23-18-11-8-16(19(18)20(25)24-21)12-14-4-2-1-3-5-14/h1-7,9-10,16H,8,11-13H2,(H,23,24,25).
What are the key properties of 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 382.92 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135932459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).