1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C40H45F2N5O2S — CID 90227555

IUPAC1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCN(CC)CCN(C)Cc1onc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)c1Cc1ccc(-c2ccc(CF)cc2)cc1
InChIInChI=1S/C40H45F2N5O2S/c1-4-46(5-2)22-21-45(3)26-38-35(23-28-9-15-31(16-10-28)32-17-11-29(24-41)12-18-32)36(44-49-38)25-47-37-8-6-7-34(37)39(48)43-40(47)50-27-30-13-19-33(42)20-14-30/h9-20H,4-8,21-27H2,1-3H3
InChIKeyRAAIPRWAWZOIGI-UHFFFAOYSA-N
MW697.90 g/mol
LogP7.70
Rot. Bonds16

About 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 90227555) has the molecular formula C40H45F2N5O2S and a molecular weight of 697.90 g/mol. Its IUPAC name is 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID90227555
Molecular FormulaC40H45F2N5O2S
Molecular Weight697.90 g/mol
Exact Mass697.33
IUPAC Name1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESCCN(CC)CCN(C)Cc1onc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)c1Cc1ccc(-c2ccc(CF)cc2)cc1
InChIInChI=1S/C40H45F2N5O2S/c1-4-46(5-2)22-21-45(3)26-38-35(23-28-9-15-31(16-10-28)32-17-11-29(24-41)12-18-32)36(44-49-38)25-47-37-8-6-7-34(37)39(48)43-40(47)50-27-30-13-19-33(42)20-14-30/h9-20H,4-8,21-27H2,1-3H3
InChIKeyRAAIPRWAWZOIGI-UHFFFAOYSA-N
XLogP7.70
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.90
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 90227555) is 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CCN(CC)CCN(C)Cc1onc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)c1Cc1ccc(-c2ccc(CF)cc2)cc1.
What is the InChIKey of 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is RAAIPRWAWZOIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F2N5O2S/c1-4-46(5-2)22-21-45(3)26-38-35(23-28-9-15-31(16-10-28)32-17-11-29(24-41)12-18-32)36(44-49-38)25-47-37-8-6-7-34(37)39(48)43-40(47)50-27-30-13-19-33(42)20-14-30/h9-20H,4-8,21-27H2,1-3H3.
What are the key properties of 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 697.90 g/mol, XLogP of 7.70, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2-oxazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 90227555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).