methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate

C20H18N4O4S — CID 1304866

IUPACmethyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)c1
InChIInChI=1S/C20H18N4O4S/c1-28-19(27)13-6-5-7-14(10-13)22-18(26)12-29-20-23-17(25)11-16(21)24(20)15-8-3-2-4-9-15/h2-11H,12,21H2,1H3,(H,22,26)
InChIKeyHRZMERPUIOFDKD-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.33
Rot. Bonds6

About methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate

methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1304866) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID1304866
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Namemethyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)c1
InChIInChI=1S/C20H18N4O4S/c1-28-19(27)13-6-5-7-14(10-13)22-18(26)12-29-20-23-17(25)11-16(21)24(20)15-8-3-2-4-9-15/h2-11H,12,21H2,1H3,(H,22,26)
InChIKeyHRZMERPUIOFDKD-UHFFFAOYSA-N
XLogP2.33
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate (CID 1304866) is methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)c1.
What is the InChIKey of methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is HRZMERPUIOFDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-28-19(27)13-6-5-7-14(10-13)22-18(26)12-29-20-23-17(25)11-16(21)24(20)15-8-3-2-4-9-15/h2-11H,12,21H2,1H3,(H,22,26).
What are the key properties of methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 410.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1304866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).