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

C21H26F2N4O2S — CID 18578592

IUPAC2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(F)cc3F)nc1=O)CCC2
InChIInChI=1S/C21H26F2N4O2S/c1-3-26(4-2)10-11-27-18-7-5-6-15(18)20(25-21(27)29)30-13-19(28)24-17-9-8-14(22)12-16(17)23/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,24,28)
InChIKeyZSYARTMVFNGKMU-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.08
Rot. Bonds9

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

2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 18578592) has the molecular formula C21H26F2N4O2S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
PubChem CID18578592
Molecular FormulaC21H26F2N4O2S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESCCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(F)cc3F)nc1=O)CCC2
InChIInChI=1S/C21H26F2N4O2S/c1-3-26(4-2)10-11-27-18-7-5-6-15(18)20(25-21(27)29)30-13-19(28)24-17-9-8-14(22)12-16(17)23/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,24,28)
InChIKeyZSYARTMVFNGKMU-UHFFFAOYSA-N
XLogP3.08
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 18578592) is 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(F)cc3F)nc1=O)CCC2.
What is the InChIKey of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is ZSYARTMVFNGKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2S/c1-3-26(4-2)10-11-27-18-7-5-6-15(18)20(25-21(27)29)30-13-19(28)24-17-9-8-14(22)12-16(17)23/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,24,28).
What are the key properties of 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 436.53 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(diethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 18578592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).