methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate

C24H26N4O4S — CID 5302136

IUPACmethyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CSc1nc(=O)cc(N)n1CCc1ccccc1
InChIInChI=1S/C24H26N4O4S/c1-32-23(31)19(14-18-10-6-3-7-11-18)26-22(30)16-33-24-27-21(29)15-20(25)28(24)13-12-17-8-4-2-5-9-17/h2-11,15,19H,12-14,16,25H2,1H3,(H,26,30)
InChIKeyGLPFOGNHRIKGOI-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.06
Rot. Bonds10

About methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate

methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate (PubChem CID 5302136) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate
PubChem CID5302136
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Namemethyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CSc1nc(=O)cc(N)n1CCc1ccccc1
InChIInChI=1S/C24H26N4O4S/c1-32-23(31)19(14-18-10-6-3-7-11-18)26-22(30)16-33-24-27-21(29)15-20(25)28(24)13-12-17-8-4-2-5-9-17/h2-11,15,19H,12-14,16,25H2,1H3,(H,26,30)
InChIKeyGLPFOGNHRIKGOI-UHFFFAOYSA-N
XLogP2.06
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 5303485
methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 8580581
methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate
CID 42586745
methyl 2-[[2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylpentanoate
CID 19574848
(2S)-2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(4-chlorophenyl)propanamide
CID 1264259
methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
CID 8848779
methyl (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-phenylpropanoate
CID 25437754
methyl (2R)-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 11222698
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
methyl (2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-phenylpropanoate
CID 8541759
methyl (2S)-2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoylamino]-3-phenylpropanoate
CID 18142239
methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate (CID 5302136) is methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CSc1nc(=O)cc(N)n1CCc1ccccc1.
What is the InChIKey of methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate?
The InChIKey is GLPFOGNHRIKGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-32-23(31)19(14-18-10-6-3-7-11-18)26-22(30)16-33-24-27-21(29)15-20(25)28(24)13-12-17-8-4-2-5-9-17/h2-11,15,19H,12-14,16,25H2,1H3,(H,26,30).
What are the key properties of methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate has a molecular weight of 466.56 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 5302136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).