2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C23H29F3N4O3S — CID 16800028

IUPAC2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCC2
InChIInChI=1S/C23H29F3N4O3S/c1-3-29(4-2)13-6-14-30-19-8-5-7-18(19)21(28-22(30)32)34-15-20(31)27-16-9-11-17(12-10-16)33-23(24,25)26/h9-12H,3-8,13-15H2,1-2H3,(H,27,31)
InChIKeyIHUUTKURNYPXDU-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.09
Rot. Bonds11

About 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 16800028) has the molecular formula C23H29F3N4O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID16800028
Molecular FormulaC23H29F3N4O3S
Molecular Weight498.57 g/mol
Exact Mass498.19
IUPAC Name2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCC2
InChIInChI=1S/C23H29F3N4O3S/c1-3-29(4-2)13-6-14-30-19-8-5-7-18(19)21(28-22(30)32)34-15-20(31)27-16-9-11-17(12-10-16)33-23(24,25)26/h9-12H,3-8,13-15H2,1-2H3,(H,27,31)
InChIKeyIHUUTKURNYPXDU-UHFFFAOYSA-N
XLogP4.09
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-butylphenyl)-2-[[1-[3-(diethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 43990972
2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7587822
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-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18578820
ethyl 2-[[2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41017692
2-[[1-[3-(diethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 43990934
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
3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
CID 7385610
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7385489
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
N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245715

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 16800028) is 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCC2.
What is the InChIKey of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is IHUUTKURNYPXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3S/c1-3-29(4-2)13-6-14-30-19-8-5-7-18(19)21(28-22(30)32)34-15-20(31)27-16-9-11-17(12-10-16)33-23(24,25)26/h9-12H,3-8,13-15H2,1-2H3,(H,27,31).
What are the key properties of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 498.57 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 16800028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).