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

C20H26N4O2S — CID 7587791

IUPACN-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2
InChIInChI=1S/C20H26N4O2S/c1-23(2)11-12-24-17-10-6-9-16(17)19(22-20(24)26)27-14-18(25)21-13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H,21,25)
InChIKeyMRVPWLNGCZDGPP-UHFFFAOYSA-N
MW386.52 g/mol
LogP1.70
Rot. Bonds8

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

N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 7587791) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID7587791
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2
InChIInChI=1S/C20H26N4O2S/c1-23(2)11-12-24-17-10-6-9-16(17)19(22-20(24)26)27-14-18(25)21-13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H,21,25)
InChIKeyMRVPWLNGCZDGPP-UHFFFAOYSA-N
XLogP1.70
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 7587791) is N-benzyl-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-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2.
What is the InChIKey of N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is MRVPWLNGCZDGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-23(2)11-12-24-17-10-6-9-16(17)19(22-20(24)26)27-14-18(25)21-13-15-7-4-3-5-8-15/h3-5,7-8H,6,9-14H2,1-2H3,(H,21,25).
What are the key properties of N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 386.52 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 7587791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).