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

C24H27FN4O2S — CID 25109522

IUPAC(2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CCSCCc2ccccc2)c1=O
InChIInChI=1S/C24H27FN4O2S/c1-17(26-2)23(30)28-21-16-27-22(19-8-10-20(25)11-9-19)29(24(21)31)13-15-32-14-12-18-6-4-3-5-7-18/h3-11,16-17,26H,12-15H2,1-2H3,(H,28,30)/t17-/m0/s1
InChIKeyZEJGXRKUVMNBRF-KRWDZBQOSA-N
MW454.57 g/mol
LogP3.57
Rot. Bonds10

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

(2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide (PubChem CID 25109522) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is (2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide
PubChem CID25109522
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name(2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CCSCCc2ccccc2)c1=O
InChIInChI=1S/C24H27FN4O2S/c1-17(26-2)23(30)28-21-16-27-22(19-8-10-20(25)11-9-19)29(24(21)31)13-15-32-14-12-18-6-4-3-5-7-18/h3-11,16-17,26H,12-15H2,1-2H3,(H,28,30)/t17-/m0/s1
InChIKeyZEJGXRKUVMNBRF-KRWDZBQOSA-N
XLogP3.57
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide (CID 25109522) is (2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CCSCCc2ccccc2)c1=O.
What is the InChIKey of (2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
The InChIKey is ZEJGXRKUVMNBRF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-17(26-2)23(30)28-21-16-27-22(19-8-10-20(25)11-9-19)29(24(21)31)13-15-32-14-12-18-6-4-3-5-7-18/h3-11,16-17,26H,12-15H2,1-2H3,(H,28,30)/t17-/m0/s1.
What are the key properties of (2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide?
(2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide has a molecular weight of 454.57 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 25109522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).