methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate

C17H17N5O5 — CID 1116268

IUPACmethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H17N5O5/c1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-6-4-10(5-7-11)16(25)27-3/h4-7,9H,8H2,1-3H3,(H,19,23)
InChIKeyAPFOMGKYUZJNSR-UHFFFAOYSA-N
MW371.35 g/mol
LogP-0.14
Rot. Bonds4

About methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate

methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (PubChem CID 1116268) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
PubChem CID1116268
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Namemethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H17N5O5/c1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-6-4-10(5-7-11)16(25)27-3/h4-7,9H,8H2,1-3H3,(H,19,23)
InChIKeyAPFOMGKYUZJNSR-UHFFFAOYSA-N
XLogP-0.14
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide
CID 146549650
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
CID 164524269
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
diethyl 5-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 16550938
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
N-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]phenyl]-2-methylpropanamide
CID 40709965
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide
CID 86764603

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (CID 1116268) is methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
The InChIKey is APFOMGKYUZJNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-6-4-10(5-7-11)16(25)27-3/h4-7,9H,8H2,1-3H3,(H,19,23).
What are the key properties of methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate has a molecular weight of 371.35 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1116268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).