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

C23H25FN4O4S — CID 71093992

IUPACN-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1cnc(-c2ccc(F)cc2)n(CCS(=O)(=O)CCc2ccccc2)c1=O
InChIInChI=1S/C23H25FN4O4S/c1-25-16-21(29)27-20-15-26-22(18-7-9-19(24)10-8-18)28(23(20)30)12-14-33(31,32)13-11-17-5-3-2-4-6-17/h2-10,15,25H,11-14,16H2,1H3,(H,27,29)
InChIKeyPUZGQCXDKKDIEK-UHFFFAOYSA-N
MW472.54 g/mol
LogP1.86
Rot. Bonds10

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

N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide (PubChem CID 71093992) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide
PubChem CID71093992
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC NameN-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide
SMILESCNCC(=O)Nc1cnc(-c2ccc(F)cc2)n(CCS(=O)(=O)CCc2ccccc2)c1=O
InChIInChI=1S/C23H25FN4O4S/c1-25-16-21(29)27-20-15-26-22(18-7-9-19(24)10-8-18)28(23(20)30)12-14-33(31,32)13-11-17-5-3-2-4-6-17/h2-10,15,25H,11-14,16H2,1H3,(H,27,29)
InChIKeyPUZGQCXDKKDIEK-UHFFFAOYSA-N
XLogP1.86
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 51.86
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)acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide (CID 71093992) is N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide is CNCC(=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)acetamide?
The InChIKey is PUZGQCXDKKDIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-25-16-21(29)27-20-15-26-22(18-7-9-19(24)10-8-18)28(23(20)30)12-14-33(31,32)13-11-17-5-3-2-4-6-17/h2-10,15,25H,11-14,16H2,1H3,(H,27,29).
What are the key properties of N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide?
N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide has a molecular weight of 472.54 g/mol, XLogP of 1.86, 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)acetamide is sourced from PubChem (CID 71093992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).