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

C21H27ClN4O2S — CID 18578599

IUPACN-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3ccccc3Cl)nc1=O)CCC2
InChIInChI=1S/C21H27ClN4O2S/c1-3-25(4-2)12-13-26-18-11-7-8-15(18)20(24-21(26)28)29-14-19(27)23-17-10-6-5-9-16(17)22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,23,27)
InChIKeyPKMKPXKFPLRNDR-UHFFFAOYSA-N
MW434.99 g/mol
LogP3.46
Rot. Bonds9

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

N-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18578599) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18578599
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC NameN-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3ccccc3Cl)nc1=O)CCC2
InChIInChI=1S/C21H27ClN4O2S/c1-3-25(4-2)12-13-26-18-11-7-8-15(18)20(24-21(26)28)29-14-19(27)23-17-10-6-5-9-16(17)22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,23,27)
InChIKeyPKMKPXKFPLRNDR-UHFFFAOYSA-N
XLogP3.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18578599) is N-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccccc3Cl)nc1=O)CCC2.
What is the InChIKey of N-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is PKMKPXKFPLRNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-3-25(4-2)12-13-26-18-11-7-8-15(18)20(24-21(26)28)29-14-19(27)23-17-10-6-5-9-16(17)22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3,(H,23,27).
What are the key properties of N-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 434.99 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).