methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate

C19H21N3O5 — CID 32987169

IUPACmethyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C19H21N3O5/c1-26-16(24)9-3-2-6-10-20-15(23)11-22-12-21-17-13-7-4-5-8-14(13)27-18(17)19(22)25/h4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,20,23)
InChIKeyIUNRKEKIXYGXSI-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.99
Rot. Bonds8

About methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate

methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate (PubChem CID 32987169) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate
PubChem CID32987169
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Namemethyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C19H21N3O5/c1-26-16(24)9-3-2-6-10-20-15(23)11-22-12-21-17-13-7-4-5-8-14(13)27-18(17)19(22)25/h4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,20,23)
InChIKeyIUNRKEKIXYGXSI-UHFFFAOYSA-N
XLogP1.99
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(ethylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119507744
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26644201
N-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55645399
N-[2-(cycloheptylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119620632
N-[2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]ethyl]furan-2-carboxamide
CID 33377017
N-(2-amino-2-ethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119642367
methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 55513165
N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 111486425
N-naphthalen-1-yl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808260
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 27547374
methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 55436063
N-(6-methylheptan-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51200315

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate (CID 32987169) is methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate is COC(=O)CCCCCNC(=O)Cn1cnc2c(oc3ccccc32)c1=O.
What is the InChIKey of methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate?
The InChIKey is IUNRKEKIXYGXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-16(24)9-3-2-6-10-20-15(23)11-22-12-21-17-13-7-4-5-8-14(13)27-18(17)19(22)25/h4-5,7-8,12H,2-3,6,9-11H2,1H3,(H,20,23).
What are the key properties of methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate?
methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate has a molecular weight of 371.39 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate is sourced from PubChem (CID 32987169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).