2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C21H27FN4O2S — CID 7587822

IUPAC2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(F)cc3)nc1=O)CCC2
InChIInChI=1S/C21H27FN4O2S/c1-3-25(4-2)12-13-26-18-7-5-6-17(18)20(24-21(26)28)29-14-19(27)23-16-10-8-15(22)9-11-16/h8-11H,3-7,12-14H2,1-2H3,(H,23,27)
InChIKeyXJWICLNCIDBOFA-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.94
Rot. Bonds9

About 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 7587822) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID7587822
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(F)cc3)nc1=O)CCC2
InChIInChI=1S/C21H27FN4O2S/c1-3-25(4-2)12-13-26-18-7-5-6-17(18)20(24-21(26)28)29-14-19(27)23-16-10-8-15(22)9-11-16/h8-11H,3-7,12-14H2,1-2H3,(H,23,27)
InChIKeyXJWICLNCIDBOFA-UHFFFAOYSA-N
XLogP2.94
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18578585
2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 18578600
N-(3-acetamidophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41017648
N-(3-acetylphenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41017654
2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16800028
N-(4-fluorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246182
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7385489
N-(4-butylphenyl)-2-[[1-[3-(diethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 43990972
N-(4-chlorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 7588050
N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245715
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7385550
N-(3-fluoro-4-methylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18588217

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 7587822) is 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(F)cc3)nc1=O)CCC2.
What is the InChIKey of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is XJWICLNCIDBOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2S/c1-3-25(4-2)12-13-26-18-7-5-6-17(18)20(24-21(26)28)29-14-19(27)23-16-10-8-15(22)9-11-16/h8-11H,3-7,12-14H2,1-2H3,(H,23,27).
What are the key properties of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 418.54 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 7587822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).