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

C22H29FN4O2S — CID 18578646

IUPAC2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(F)cc3)nc1=O)CCC2
InChIInChI=1S/C22H29FN4O2S/c1-3-26(4-2)13-6-14-27-19-8-5-7-18(19)21(25-22(27)29)30-15-20(28)24-17-11-9-16(23)10-12-17/h9-12H,3-8,13-15H2,1-2H3,(H,24,28)
InChIKeyGOORKWAKLPLTQN-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.33
Rot. Bonds10

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

2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 18578646) has the molecular formula C22H29FN4O2S and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID18578646
Molecular FormulaC22H29FN4O2S
Molecular Weight432.57 g/mol
Exact Mass432.20
IUPAC Name2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(F)cc3)nc1=O)CCC2
InChIInChI=1S/C22H29FN4O2S/c1-3-26(4-2)13-6-14-27-19-8-5-7-18(19)21(25-22(27)29)30-15-20(28)24-17-11-9-16(23)10-12-17/h9-12H,3-8,13-15H2,1-2H3,(H,24,28)
InChIKeyGOORKWAKLPLTQN-UHFFFAOYSA-N
XLogP3.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.33
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-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 18578646) is 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)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-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(F)cc3)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-(4-fluorophenyl)acetamide?
The InChIKey is GOORKWAKLPLTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2S/c1-3-26(4-2)13-6-14-27-19-8-5-7-18(19)21(25-22(27)29)30-15-20(28)24-17-11-9-16(23)10-12-17/h9-12H,3-8,13-15H2,1-2H3,(H,24,28).
What are the key properties of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 432.57 g/mol, XLogP of 3.33, 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 18578646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).