N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C23H24N4O2S — CID 7192099

IUPACN-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)c1
InChIInChI=1S/C23H24N4O2S/c1-15-8-9-16(2)19(11-15)25-21(28)14-30-22-18-6-3-7-20(18)27(23(29)26-22)13-17-5-4-10-24-12-17/h4-5,8-12H,3,6-7,13-14H2,1-2H3,(H,25,28)
InChIKeyZAXLGYMIUZEVOA-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.52
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 7192099) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID7192099
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)c1
InChIInChI=1S/C23H24N4O2S/c1-15-8-9-16(2)19(11-15)25-21(28)14-30-22-18-6-3-7-20(18)27(23(29)26-22)13-17-5-4-10-24-12-17/h4-5,8-12H,3,6-7,13-14H2,1-2H3,(H,25,28)
InChIKeyZAXLGYMIUZEVOA-UHFFFAOYSA-N
XLogP3.52
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 7192099) is N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is Cc1ccc(C)c(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is ZAXLGYMIUZEVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-15-8-9-16(2)19(11-15)25-21(28)14-30-22-18-6-3-7-20(18)27(23(29)26-22)13-17-5-4-10-24-12-17/h4-5,8-12H,3,6-7,13-14H2,1-2H3,(H,25,28).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 420.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 7192099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).