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

C20H16ClN3O3 — CID 20971674

IUPACethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccc(Cl)c2)c2oc3ccccc3c2n1
InChIInChI=1S/C20H16ClN3O3/c1-2-26-20(25)19-23-16-14-8-3-4-9-15(14)27-17(16)18(24-19)22-11-12-6-5-7-13(21)10-12/h3-10H,2,11H2,1H3,(H,22,23,24)
InChIKeyONQCOMLNGNHWQU-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.82
Rot. Bonds5

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

ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate (PubChem CID 20971674) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate
PubChem CID20971674
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Nameethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(NCc2cccc(Cl)c2)c2oc3ccccc3c2n1
InChIInChI=1S/C20H16ClN3O3/c1-2-26-20(25)19-23-16-14-8-3-4-9-15(14)27-17(16)18(24-19)22-11-12-6-5-7-13(21)10-12/h3-10H,2,11H2,1H3,(H,22,23,24)
InChIKeyONQCOMLNGNHWQU-UHFFFAOYSA-N
XLogP4.82
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate (CID 20971674) is ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate is CCOC(=O)c1nc(NCc2cccc(Cl)c2)c2oc3ccccc3c2n1.
What is the InChIKey of ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate?
The InChIKey is ONQCOMLNGNHWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-2-26-20(25)19-23-16-14-8-3-4-9-15(14)27-17(16)18(24-19)22-11-12-6-5-7-13(21)10-12/h3-10H,2,11H2,1H3,(H,22,23,24).
What are the key properties of ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate?
ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate has a molecular weight of 381.82 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chlorophenyl)methylamino]-[1]benzofuro[3,2-d]pyrimidine-2-carboxylate is sourced from PubChem (CID 20971674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).