methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate

C22H22N4O4S — CID 5300425

IUPACmethyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)CSc1nc(=O)cc(N)n1-c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C22H22N4O4S/c1-14-7-6-10-16(11-14)26-17(23)12-18(27)25-22(26)31-13-19(28)24-20(21(29)30-2)15-8-4-3-5-9-15/h3-12,20H,13,23H2,1-2H3,(H,24,28)
InChIKeyPEYPPWYFMBENRD-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.25
Rot. Bonds7

About methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate

methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate (PubChem CID 5300425) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate
PubChem CID5300425
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Namemethyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)CSc1nc(=O)cc(N)n1-c1cccc(C)c1)c1ccccc1
InChIInChI=1S/C22H22N4O4S/c1-14-7-6-10-16(11-14)26-17(23)12-18(27)25-22(26)31-13-19(28)24-20(21(29)30-2)15-8-4-3-5-9-15/h3-12,20H,13,23H2,1-2H3,(H,24,28)
InChIKeyPEYPPWYFMBENRD-UHFFFAOYSA-N
XLogP2.25
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate with MolForge

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Related Compounds

methyl (2S)-2-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]-3-benzylsulfanylpropanoate
CID 42586745
2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)acetamide
CID 2171462
2-[6-amino-1-(3-methoxyphenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16797976
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9458460
methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate
CID 5302136
ethyl 2-[6-amino-1-(4-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 17333843
methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
CID 7306493
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 16514278
methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 7321600
N-ethyl-2-[1-(3-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 17437395
methyl (2R)-2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 40634088
ethyl 2-[6-amino-1-(3,4-dimethylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 17333847

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate (CID 5300425) is methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate is COC(=O)C(NC(=O)CSc1nc(=O)cc(N)n1-c1cccc(C)c1)c1ccccc1.
What is the InChIKey of methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate?
The InChIKey is PEYPPWYFMBENRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-14-7-6-10-16(11-14)26-17(23)12-18(27)25-22(26)31-13-19(28)24-20(21(29)30-2)15-8-4-3-5-9-15/h3-12,20H,13,23H2,1-2H3,(H,24,28).
What are the key properties of methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate?
methyl 2-[[2-[6-amino-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate has a molecular weight of 438.51 g/mol, XLogP of 2.25, 7 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-1-(3-methylphenyl)-4-oxopyrimidin-2-yl]sulfanylacetyl]amino]-2-phenylacetate is sourced from PubChem (CID 5300425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).