N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C23H32N4O2S — CID 7385558

IUPACN-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)cc1
InChIInChI=1S/C23H32N4O2S/c1-4-5-7-17-10-12-18(13-11-17)24-21(28)16-30-22-19-8-6-9-20(19)27(23(29)25-22)15-14-26(2)3/h10-13H,4-9,14-16H2,1-3H3,(H,24,28)
InChIKeyXSHWCBXVKBWNDY-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.37
Rot. Bonds10

About N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 7385558) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID7385558
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC NameN-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)cc1
InChIInChI=1S/C23H32N4O2S/c1-4-5-7-17-10-12-18(13-11-17)24-21(28)16-30-22-19-8-6-9-20(19)27(23(29)25-22)15-14-26(2)3/h10-13H,4-9,14-16H2,1-3H3,(H,24,28)
InChIKeyXSHWCBXVKBWNDY-UHFFFAOYSA-N
XLogP3.37
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 7385558) is N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is XSHWCBXVKBWNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-4-5-7-17-10-12-18(13-11-17)24-21(28)16-30-22-19-8-6-9-20(19)27(23(29)25-22)15-14-26(2)3/h10-13H,4-9,14-16H2,1-3H3,(H,24,28).
What are the key properties of N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 428.60 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 7385558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).