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

C20H17Cl2N3OS — CID 41019295

IUPAC4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(Cl)cc2Cl)c2c(n1Cc1ccncc1)CCC2
InChIInChI=1S/C20H17Cl2N3OS/c21-15-5-4-14(17(22)10-15)12-27-19-16-2-1-3-18(16)25(20(26)24-19)11-13-6-8-23-9-7-13/h4-10H,1-3,11-12H2
InChIKeyZETCHEJEYGGGLS-UHFFFAOYSA-N
MW418.35 g/mol
LogP4.77
Rot. Bonds5

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

4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 41019295) has the molecular formula C20H17Cl2N3OS and a molecular weight of 418.35 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID41019295
Molecular FormulaC20H17Cl2N3OS
Molecular Weight418.35 g/mol
Exact Mass417.05
IUPAC Name4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(Cl)cc2Cl)c2c(n1Cc1ccncc1)CCC2
InChIInChI=1S/C20H17Cl2N3OS/c21-15-5-4-14(17(22)10-15)12-27-19-16-2-1-3-18(16)25(20(26)24-19)11-13-6-8-23-9-7-13/h4-10H,1-3,11-12H2
InChIKeyZETCHEJEYGGGLS-UHFFFAOYSA-N
XLogP4.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 41019295) is 4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2ccc(Cl)cc2Cl)c2c(n1Cc1ccncc1)CCC2.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is ZETCHEJEYGGGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3OS/c21-15-5-4-14(17(22)10-15)12-27-19-16-2-1-3-18(16)25(20(26)24-19)11-13-6-8-23-9-7-13/h4-10H,1-3,11-12H2.
What are the key properties of 4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 418.35 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 41019295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).