dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

C17H17N3O6S — CID 135448852

IUPACdimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc(C(=O)OC)c1
InChIInChI=1S/C17H17N3O6S/c1-9-4-13(21)20-17(18-9)27-8-14(22)19-12-6-10(15(23)25-2)5-11(7-12)16(24)26-3/h4-7H,8H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyACEHGLDUDSPAPV-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.38
Rot. Bonds6

About dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 135448852) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID135448852
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Namedimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc(C(=O)OC)c1
InChIInChI=1S/C17H17N3O6S/c1-9-4-13(21)20-17(18-9)27-8-14(22)19-12-6-10(15(23)25-2)5-11(7-12)16(24)26-3/h4-7H,8H2,1-3H3,(H,19,22)(H,18,20,21)
InChIKeyACEHGLDUDSPAPV-UHFFFAOYSA-N
XLogP1.38
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 135448852) is dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ACEHGLDUDSPAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-9-4-13(21)20-17(18-9)27-8-14(22)19-12-6-10(15(23)25-2)5-11(7-12)16(24)26-3/h4-7H,8H2,1-3H3,(H,19,22)(H,18,20,21).
What are the key properties of dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 391.41 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135448852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).