4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C19H21BrN2O2S — CID 41428544

IUPAC4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(Br)cc2)c2c(n1C[C@@H]1CCCO1)CCC2
InChIInChI=1S/C19H21BrN2O2S/c20-14-8-6-13(7-9-14)12-25-18-16-4-1-5-17(16)22(19(23)21-18)11-15-3-2-10-24-15/h6-9,15H,1-5,10-12H2/t15-/m0/s1
InChIKeyQGMPALSNJLGXDL-HNNXBMFYSA-N
MW421.36 g/mol
LogP3.97
Rot. Bonds5

About 4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 41428544) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID41428544
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(Br)cc2)c2c(n1C[C@@H]1CCCO1)CCC2
InChIInChI=1S/C19H21BrN2O2S/c20-14-8-6-13(7-9-14)12-25-18-16-4-1-5-17(16)22(19(23)21-18)11-15-3-2-10-24-15/h6-9,15H,1-5,10-12H2/t15-/m0/s1
InChIKeyQGMPALSNJLGXDL-HNNXBMFYSA-N
XLogP3.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzylsulfanyl-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 35346017
4-benzylsulfanyl-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 43843451
4-[(4-fluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-2-one
CID 41428553
1-[[(2R)-oxolan-2-yl]methyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-2-one
CID 41428653
4-[(3-nitrophenyl)methylsulfanyl]-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41428513
N-[(4-fluorophenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587845
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587863
N-benzyl-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587844
N-(3-methylphenyl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41428431
N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41428571
4-[(4-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41245700
N-[(3-methoxyphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587865

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 41428544) is 4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2ccc(Br)cc2)c2c(n1C[C@@H]1CCCO1)CCC2.
What is the InChIKey of 4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is QGMPALSNJLGXDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c20-14-8-6-13(7-9-14)12-25-18-16-4-1-5-17(16)22(19(23)21-18)11-15-3-2-10-24-15/h6-9,15H,1-5,10-12H2/t15-/m0/s1.
What are the key properties of 4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 421.36 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 41428544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).