3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium

C21H29N4O3S+ — CID 7385610

IUPAC3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(NC(=O)CSc2nc(=O)n(CCC[NH+](C)C)c3c2CCC3)cc1
InChIInChI=1S/C21H28N4O3S/c1-24(2)12-5-13-25-18-7-4-6-17(18)20(23-21(25)27)29-14-19(26)22-15-8-10-16(28-3)11-9-15/h8-11H,4-7,12-14H2,1-3H3,(H,22,26)/p+1
InChIKeyDDBPTVRGECOEMV-UHFFFAOYSA-O
MW417.56 g/mol
LogP1.01
Rot. Bonds9

About 3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium

3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium (PubChem CID 7385610) has the molecular formula C21H29N4O3S+ and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
PubChem CID7385610
Molecular FormulaC21H29N4O3S+
Molecular Weight417.56 g/mol
Exact Mass417.20
IUPAC Name3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(NC(=O)CSc2nc(=O)n(CCC[NH+](C)C)c3c2CCC3)cc1
InChIInChI=1S/C21H28N4O3S/c1-24(2)12-5-13-25-18-7-4-6-17(18)20(23-21(25)27)29-14-19(26)22-15-8-10-16(28-3)11-9-15/h8-11H,4-7,12-14H2,1-3H3,(H,22,26)/p+1
InChIKeyDDBPTVRGECOEMV-UHFFFAOYSA-O
XLogP1.01
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium with MolForge

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Related Compounds

3-[4-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
CID 7588166
3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
CID 7588179
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18578820
3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
CID 7385666
3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
CID 7385621
dimethyl-[3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl]azanium
CID 7588210
methyl 4-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 41246184
3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
CID 7588183
2-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium
CID 7385571
2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl-dimethylazanium
CID 7588129
N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41246005
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 41245977

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium (CID 7385610) is 3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium is COc1ccc(NC(=O)CSc2nc(=O)n(CCC[NH+](C)C)c3c2CCC3)cc1.
What is the InChIKey of 3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium?
The InChIKey is DDBPTVRGECOEMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N4O3S/c1-24(2)12-5-13-25-18-7-4-6-17(18)20(23-21(25)27)29-14-19(26)22-15-8-10-16(28-3)11-9-15/h8-11H,4-7,12-14H2,1-3H3,(H,22,26)/p+1.
What are the key properties of 3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium?
3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium has a molecular weight of 417.56 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7385610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).