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

C24H27FN4O4S — CID 67318434

IUPACN-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CCS(=O)(=O)CCc2ccccc2)c1=O
InChIInChI=1S/C24H27FN4O4S/c1-17(26-2)23(30)28-21-16-27-22(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/h3-11,16-17,26H,12-15H2,1-2H3,(H,28,30)
InChIKeyXNSMGRICLOHZIB-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.25
Rot. Bonds10

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

N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide (PubChem CID 67318434) has the molecular formula C24H27FN4O4S and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide
PubChem CID67318434
Molecular FormulaC24H27FN4O4S
Molecular Weight486.57 g/mol
Exact Mass486.17
IUPAC NameN-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CCS(=O)(=O)CCc2ccccc2)c1=O
InChIInChI=1S/C24H27FN4O4S/c1-17(26-2)23(30)28-21-16-27-22(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/h3-11,16-17,26H,12-15H2,1-2H3,(H,28,30)
InChIKeyXNSMGRICLOHZIB-UHFFFAOYSA-N
XLogP2.25
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
The IUPAC name of N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide (CID 67318434) is N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide is CNC(C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CCS(=O)(=O)CCc2ccccc2)c1=O.
What is the InChIKey of N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
The InChIKey is XNSMGRICLOHZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S/c1-17(26-2)23(30)28-21-16-27-22(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/h3-11,16-17,26H,12-15H2,1-2H3,(H,28,30).
What are the key properties of N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide has a molecular weight of 486.57 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 67318434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).