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

C22H18ClN3O5 — CID 55436063

IUPACmethyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O5/c1-30-19(28)10-16(13-6-8-14(23)9-7-13)25-18(27)11-26-12-24-20-15-4-2-3-5-17(15)31-21(20)22(26)29/h2-9,12,16H,10-11H2,1H3,(H,25,27)
InChIKeyUCSGJBBBIXYEHC-UHFFFAOYSA-N
MW439.86 g/mol
LogP3.22
Rot. Bonds6

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

methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate (PubChem CID 55436063) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
PubChem CID55436063
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Namemethyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClN3O5/c1-30-19(28)10-16(13-6-8-14(23)9-7-13)25-18(27)11-26-12-24-20-15-4-2-3-5-17(15)31-21(20)22(26)29/h2-9,12,16H,10-11H2,1H3,(H,25,27)
InChIKeyUCSGJBBBIXYEHC-UHFFFAOYSA-N
XLogP3.22
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-methyl-1-phenylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46568394
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46530507
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55395238
4-chloro-N'-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]benzohydrazide
CID 26721007
N-(5-chloro-2-pyridinyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51250651
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51214138
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 36638707
N-(6-methylheptan-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51200315
methyl 6-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]hexanoate
CID 32987169
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46822059
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
N-(2-chlorophenyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 7802162

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate (CID 55436063) is methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate is COC(=O)CC(NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate?
The InChIKey is UCSGJBBBIXYEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-30-19(28)10-16(13-6-8-14(23)9-7-13)25-18(27)11-26-12-24-20-15-4-2-3-5-17(15)31-21(20)22(26)29/h2-9,12,16H,10-11H2,1H3,(H,25,27).
What are the key properties of methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate?
methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate has a molecular weight of 439.86 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate is sourced from PubChem (CID 55436063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).