2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide

C24H27FN4O4S — CID 67994649

IUPAC2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide
SMILESCC(C(N)=O)N(C)c1cnc(-c2ccc(F)cc2)n(CCS(=O)(=O)CCc2ccccc2)c1=O
InChIInChI=1S/C24H27FN4O4S/c1-17(22(26)30)28(2)21-16-27-23(19-8-10-20(25)11-9-19)29(24(21)31)13-15-34(32,33)14-12-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3,(H2,26,30)
InChIKeyYCKXZRSPZCHDOS-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.02
Rot. Bonds10

About 2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide

2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide (PubChem CID 67994649) has the molecular formula C24H27FN4O4S and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide
PubChem CID67994649
Molecular FormulaC24H27FN4O4S
Molecular Weight486.57 g/mol
Exact Mass486.17
IUPAC Name2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide
SMILESCC(C(N)=O)N(C)c1cnc(-c2ccc(F)cc2)n(CCS(=O)(=O)CCc2ccccc2)c1=O
InChIInChI=1S/C24H27FN4O4S/c1-17(22(26)30)28(2)21-16-27-23(19-8-10-20(25)11-9-19)29(24(21)31)13-15-34(32,33)14-12-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3,(H2,26,30)
InChIKeyYCKXZRSPZCHDOS-UHFFFAOYSA-N
XLogP2.02
TPSA115.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide?
The IUPAC name of 2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide (CID 67994649) is 2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide?
The canonical SMILES for 2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide is CC(C(N)=O)N(C)c1cnc(-c2ccc(F)cc2)n(CCS(=O)(=O)CCc2ccccc2)c1=O.
What is the InChIKey of 2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide?
The InChIKey is YCKXZRSPZCHDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S/c1-17(22(26)30)28(2)21-16-27-23(19-8-10-20(25)11-9-19)29(24(21)31)13-15-34(32,33)14-12-18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3,(H2,26,30).
What are the key properties of 2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide?
2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide has a molecular weight of 486.57 g/mol, XLogP of 2.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide is sourced from PubChem (CID 67994649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).