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

C22H28F2N4O2S — CID 18578671

IUPAC2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCC2
InChIInChI=1S/C22H28F2N4O2S/c1-3-27(4-2)11-6-12-28-19-8-5-7-16(19)21(26-22(28)30)31-14-20(29)25-15-9-10-17(23)18(24)13-15/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,25,29)
InChIKeyVANNIHFTROGNNS-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.47
Rot. Bonds10

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

2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 18578671) has the molecular formula C22H28F2N4O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
PubChem CID18578671
Molecular FormulaC22H28F2N4O2S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCC2
InChIInChI=1S/C22H28F2N4O2S/c1-3-27(4-2)11-6-12-28-19-8-5-7-16(19)21(26-22(28)30)31-14-20(29)25-15-9-10-17(23)18(24)13-15/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,25,29)
InChIKeyVANNIHFTROGNNS-UHFFFAOYSA-N
XLogP3.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (CID 18578671) is 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(F)c(F)c3)nc1=O)CCC2.
What is the InChIKey of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is VANNIHFTROGNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O2S/c1-3-27(4-2)11-6-12-28-19-8-5-7-16(19)21(26-22(28)30)31-14-20(29)25-15-9-10-17(23)18(24)13-15/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,25,29).
What are the key properties of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 450.56 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 18578671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).