(2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide

C25H28FN3O2S — CID 58581543

IUPAC(2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CCSCCc2ccccc2)c1=O
InChIInChI=1S/C25H28FN3O2S/c1-3-18(2)24(30)28-22-17-27-23(20-9-11-21(26)12-10-20)29(25(22)31)14-16-32-15-13-19-7-5-4-6-8-19/h4-12,17-18H,3,13-16H2,1-2H3,(H,28,30)/t18-/m1/s1
InChIKeyCCGSHYHAMUMNFL-GOSISDBHSA-N
MW453.58 g/mol
LogP5.01
Rot. Bonds10

About (2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide

(2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide (PubChem CID 58581543) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is (2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide
PubChem CID58581543
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC Name(2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CCSCCc2ccccc2)c1=O
InChIInChI=1S/C25H28FN3O2S/c1-3-18(2)24(30)28-22-17-27-23(20-9-11-21(26)12-10-20)29(25(22)31)14-16-32-15-13-19-7-5-4-6-8-19/h4-12,17-18H,3,13-16H2,1-2H3,(H,28,30)/t18-/m1/s1
InChIKeyCCGSHYHAMUMNFL-GOSISDBHSA-N
XLogP5.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

{6-Oxo-2-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-thiocarbamic acid methyl ester
CID 10073426
{2-(4-Fluoro-phenyl)-6-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-thiocarbamic acid methyl ester
CID 10435585
2-[5-Cyclohexanesulfonylamino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 44267176
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-4-methyl-N-(1-methyl-6-oxo-2-phenylpyrimidin-5-yl)pentanamide
CID 44344798
N-(4-fluorobenzyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807271
2-(4-fluorophenyl)-7-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136507757
N-(4-fluorobenzyl)-2-(4-methyl-6-oxo-2-phenylpyrimidin-1(6H)-yl)acetamide
CID 49816572
N-benzyl-2-[(4E)-1-ethyl-4-[(4-fluorophenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetamide
CID 1820039
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(4-methylbenzyl)acetamide
CID 49807266
2-[2-(4-fluorophenyl)-4-methyl-6-oxo-1(6H)-pyrimidinyl]-N-(1-methyl-3-phenylpropyl)acetamide
CID 49807278
2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)-N-[1-(3-fluorophenyl)-3,4-dioxopentan-2-yl]acetamide
CID 15907963
2-[5-(ethanethioylamino)-6-oxo-2-phenylpyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 23213587

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide (CID 58581543) is (2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)Nc1cnc(-c2ccc(F)cc2)n(CCSCCc2ccccc2)c1=O.
What is the InChIKey of (2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide?
The InChIKey is CCGSHYHAMUMNFL-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-3-18(2)24(30)28-22-17-27-23(20-9-11-21(26)12-10-20)29(25(22)31)14-16-32-15-13-19-7-5-4-6-8-19/h4-12,17-18H,3,13-16H2,1-2H3,(H,28,30)/t18-/m1/s1.
What are the key properties of (2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide?
(2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide has a molecular weight of 453.58 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-methylbutanamide is sourced from PubChem (CID 58581543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).