diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium

C22H31N4O2S+ — CID 7385603

IUPACdiethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCn1c2c(c(SCC(=O)Nc3ccccc3C)nc1=O)CCC2
InChIInChI=1S/C22H30N4O2S/c1-4-25(5-2)13-14-26-19-12-8-10-17(19)21(24-22(26)28)29-15-20(27)23-18-11-7-6-9-16(18)3/h6-7,9,11H,4-5,8,10,12-15H2,1-3H3,(H,23,27)/p+1
InChIKeySCBCCSHOXGWFHM-UHFFFAOYSA-O
MW415.58 g/mol
LogP1.70
Rot. Bonds9

About diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium

diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium (PubChem CID 7385603) has the molecular formula C22H31N4O2S+ and a molecular weight of 415.58 g/mol. Its IUPAC name is diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium
PubChem CID7385603
Molecular FormulaC22H31N4O2S+
Molecular Weight415.58 g/mol
Exact Mass415.22
IUPAC Namediethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium
SMILESCC[NH+](CC)CCn1c2c(c(SCC(=O)Nc3ccccc3C)nc1=O)CCC2
InChIInChI=1S/C22H30N4O2S/c1-4-25(5-2)13-14-26-19-12-8-10-17(19)21(24-22(26)28)29-15-20(27)23-18-11-7-6-9-16(18)3/h6-7,9,11H,4-5,8,10,12-15H2,1-3H3,(H,23,27)/p+1
InChIKeySCBCCSHOXGWFHM-UHFFFAOYSA-O
XLogP1.70
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium
CID 7385490
3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
CID 7588183
N-(3-chloro-2-methylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245807
ethyl 2-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 41246186
3-[4-(2-anilino-2-oxoethyl)sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
CID 7588179
N-(2-chlorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246286
dimethyl-[2-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl]ethyl]azanium
CID 7588059
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-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-phenylacetamide
CID 41245977
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 41017805
N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245715
3-[4-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]propyl-dimethylazanium
CID 7385666

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium?
The IUPAC name of diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium (CID 7385603) is diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium is CC[NH+](CC)CCn1c2c(c(SCC(=O)Nc3ccccc3C)nc1=O)CCC2.
What is the InChIKey of diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium?
The InChIKey is SCBCCSHOXGWFHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N4O2S/c1-4-25(5-2)13-14-26-19-12-8-10-17(19)21(24-22(26)28)29-15-20(27)23-18-11-7-6-9-16(18)3/h6-7,9,11H,4-5,8,10,12-15H2,1-3H3,(H,23,27)/p+1.
What are the key properties of diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium?
diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium has a molecular weight of 415.58 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl]azanium is sourced from PubChem (CID 7385603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).