N-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C19H22F2N4O2S — CID 7385577

IUPACN-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCC2
InChIInChI=1S/C19H22F2N4O2S/c1-24(2)8-9-25-16-5-3-4-13(16)18(23-19(25)27)28-11-17(26)22-12-6-7-14(20)15(21)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,26)
InChIKeyXLYJOMKWXNXXHR-UHFFFAOYSA-N
MW408.47 g/mol
LogP2.30
Rot. Bonds7

About N-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 7385577) has the molecular formula C19H22F2N4O2S and a molecular weight of 408.47 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID7385577
Molecular FormulaC19H22F2N4O2S
Molecular Weight408.47 g/mol
Exact Mass408.14
IUPAC NameN-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCC2
InChIInChI=1S/C19H22F2N4O2S/c1-24(2)8-9-25-16-5-3-4-13(16)18(23-19(25)27)28-11-17(26)22-12-6-7-14(20)15(21)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,26)
InChIKeyXLYJOMKWXNXXHR-UHFFFAOYSA-N
XLogP2.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-difluorophenyl)-2-[(6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]acetamide
CID 7183954
N-(3-fluorophenyl)-2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetamide
CID 7256720
N-(4-butylphenyl)-2-((1-(2-(dimethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 7385558
N-(2,4-difluorophenyl)-2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetamide
CID 7527201
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-ethylphenyl)acetamide
CID 7588009
2-((1-(2-(diethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 16032784
N-(2-fluorophenyl)-2-((1-(3-morpholinopropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578529
N-(4-fluorophenyl)-2-((1-(3-morpholinopropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578531
N-(2,4-difluorophenyl)-2-((1-(3-morpholinopropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578542
N-(4-butylphenyl)-2-((1-(2-(diethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578598
N-(2-chlorophenyl)-2-((1-(2-(diethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)acetamide
CID 18578599
2-((1-(2-(diethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(3-fluoro-4-methylphenyl)acetamide
CID 18578600

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 7385577) is N-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-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)Nc3ccc(F)c(F)c3)nc1=O)CCC2.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is XLYJOMKWXNXXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2S/c1-24(2)8-9-25-16-5-3-4-13(16)18(23-19(25)27)28-11-17(26)22-12-6-7-14(20)15(21)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,22,26).
What are the key properties of N-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 408.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 7385577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).