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

C23H31FN4O2S — CID 18578670

IUPAC2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C)c(F)c3)nc1=O)CCC2
InChIInChI=1S/C23H31FN4O2S/c1-4-27(5-2)12-7-13-28-20-9-6-8-18(20)22(26-23(28)30)31-15-21(29)25-17-11-10-16(3)19(24)14-17/h10-11,14H,4-9,12-13,15H2,1-3H3,(H,25,29)
InChIKeyTYSSZIARVCMBBE-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.64
Rot. Bonds10

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

2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 18578670) has the molecular formula C23H31FN4O2S and a molecular weight of 446.59 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-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID18578670
Molecular FormulaC23H31FN4O2S
Molecular Weight446.59 g/mol
Exact Mass446.22
IUPAC Name2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C)c(F)c3)nc1=O)CCC2
InChIInChI=1S/C23H31FN4O2S/c1-4-27(5-2)12-7-13-28-20-9-6-8-18(20)22(26-23(28)30)31-15-21(29)25-17-11-10-16(3)19(24)14-17/h10-11,14H,4-9,12-13,15H2,1-3H3,(H,25,29)
InChIKeyTYSSZIARVCMBBE-UHFFFAOYSA-N
XLogP3.64
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.64
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-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 18578670) is 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)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-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide is CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C)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-fluoro-4-methylphenyl)acetamide?
The InChIKey is TYSSZIARVCMBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O2S/c1-4-27(5-2)12-7-13-28-20-9-6-8-18(20)22(26-23(28)30)31-15-21(29)25-17-11-10-16(3)19(24)14-17/h10-11,14H,4-9,12-13,15H2,1-3H3,(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-fluoro-4-methylphenyl)acetamide?
2-[[1-[3-(diethylamino)propyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 446.59 g/mol, XLogP of 3.64, 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-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 18578670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).