4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C20H19N3OS — CID 18581405

IUPAC4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccccc2)c2c(n1Cc1ccccn1)CCC2
InChIInChI=1S/C20H19N3OS/c24-20-22-19(25-14-15-7-2-1-3-8-15)17-10-6-11-18(17)23(20)13-16-9-4-5-12-21-16/h1-5,7-9,12H,6,10-11,13-14H2
InChIKeyLNBABLUNOIZMGB-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.47
Rot. Bonds5

About 4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 18581405) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID18581405
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccccc2)c2c(n1Cc1ccccn1)CCC2
InChIInChI=1S/C20H19N3OS/c24-20-22-19(25-14-15-7-2-1-3-8-15)17-10-6-11-18(17)23(20)13-16-9-4-5-12-21-16/h1-5,7-9,12H,6,10-11,13-14H2
InChIKeyLNBABLUNOIZMGB-UHFFFAOYSA-N
XLogP3.47
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 18581405) is 4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2ccccc2)c2c(n1Cc1ccccn1)CCC2.
What is the InChIKey of 4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is LNBABLUNOIZMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c24-20-22-19(25-14-15-7-2-1-3-8-15)17-10-6-11-18(17)23(20)13-16-9-4-5-12-21-16/h1-5,7-9,12H,6,10-11,13-14H2.
What are the key properties of 4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 349.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 18581405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).