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

C23H24N4O2S — CID 7192093

IUPACN-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)cc1
InChIInChI=1S/C23H24N4O2S/c1-16-5-7-17(8-6-16)13-25-21(28)15-30-22-19-3-2-4-20(19)27(23(29)26-22)14-18-9-11-24-12-10-18/h5-12H,2-4,13-15H2,1H3,(H,25,28)
InChIKeyPHPDQHVQRYCUCC-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.89
Rot. Bonds7

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

N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 7192093) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID7192093
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)cc1
InChIInChI=1S/C23H24N4O2S/c1-16-5-7-17(8-6-16)13-25-21(28)15-30-22-19-3-2-4-20(19)27(23(29)26-22)14-18-9-11-24-12-10-18/h5-12H,2-4,13-15H2,1H3,(H,25,28)
InChIKeyPHPDQHVQRYCUCC-UHFFFAOYSA-N
XLogP2.89
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677669
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677676
N-(3-methylphenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 40518752
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587863
N-benzyl-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995588
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677870
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41019277
N-(4-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 26843670
N-[(4-fluorophenyl)methyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7422567
N-(2-nitrophenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41019128
4-[(4-chlorophenyl)methylsulfanyl]-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518929
N-[(4-fluorophenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587845

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 7192093) is N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is Cc1ccc(CNC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is PHPDQHVQRYCUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-16-5-7-17(8-6-16)13-25-21(28)15-30-22-19-3-2-4-20(19)27(23(29)26-22)14-18-9-11-24-12-10-18/h5-12H,2-4,13-15H2,1H3,(H,25,28).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 420.54 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 7192093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).