N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide

C21H20FN3O2S — CID 56764784

IUPACN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCCn1cnc(-c2ccc(F)cc2)cc1=O
InChIInChI=1S/C21H20FN3O2S/c22-17-8-6-16(7-9-17)19-14-21(27)25(15-24-19)12-11-23-20(26)10-13-28-18-4-2-1-3-5-18/h1-9,14-15H,10-13H2,(H,23,26)
InChIKeyJJUNZUPXNNTWIG-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.35
Rot. Bonds8

About N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide

N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide (PubChem CID 56764784) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide
PubChem CID56764784
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCCn1cnc(-c2ccc(F)cc2)cc1=O
InChIInChI=1S/C21H20FN3O2S/c22-17-8-6-16(7-9-17)19-14-21(27)25(15-24-19)12-11-23-20(26)10-13-28-18-4-2-1-3-5-18/h1-9,14-15H,10-13H2,(H,23,26)
InChIKeyJJUNZUPXNNTWIG-UHFFFAOYSA-N
XLogP3.35
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide (CID 56764784) is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)NCCn1cnc(-c2ccc(F)cc2)cc1=O.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide?
The InChIKey is JJUNZUPXNNTWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-17-8-6-16(7-9-17)19-14-21(27)25(15-24-19)12-11-23-20(26)10-13-28-18-4-2-1-3-5-18/h1-9,14-15H,10-13H2,(H,23,26).
What are the key properties of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide?
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide has a molecular weight of 397.48 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 56764784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).