ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate

C22H21N3O4 — CID 20971693

IUPACethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccccc2OCC)c2oc3ccccc3c2n1
InChIInChI=1S/C22H21N3O4/c1-3-27-16-11-7-5-9-14(16)13-23-20-19-18(15-10-6-8-12-17(15)29-19)24-21(25-20)22(26)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,24,25)
InChIKeyYVXVZMVIOYAWGV-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.56
Rot. Bonds7

About ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate

ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate (PubChem CID 20971693) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate
PubChem CID20971693
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2ccccc2OCC)c2oc3ccccc3c2n1
InChIInChI=1S/C22H21N3O4/c1-3-27-16-11-7-5-9-14(16)13-23-20-19-18(15-10-6-8-12-17(15)29-19)24-21(25-20)22(26)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,24,25)
InChIKeyYVXVZMVIOYAWGV-UHFFFAOYSA-N
XLogP4.56
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate 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 ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate (CID 20971693) is ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(NCc2ccccc2OCC)c2oc3ccccc3c2n1.
What is the InChIKey of ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate?
The InChIKey is YVXVZMVIOYAWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-27-16-11-7-5-9-14(16)13-23-20-19-18(15-10-6-8-12-17(15)29-19)24-21(25-20)22(26)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate?
ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-ethoxyphenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 20971693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).