N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine

C22H22ClN3O3S — CID 175793430

About N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine

N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine (PubChem CID 175793430) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
• PubChem CID: 175793430
• Molecular Formula: C22H22ClN3O3S
• Molecular Weight: 443.96 g/mol
• Exact Mass: 443.11
• IUPAC Name: N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
• SMILES: CCOc1csc(-c2cc(NCCc3c(C)oc4c(OC)cc(Cl)cc34)ncn2)c1
• InChI: InChI=1S/C22H22ClN3O3S/c1-4-28-15-9-20(30-11-15)18-10-21(26-12-25-18)24-6-5-16-13(2)29-22-17(16)7-14(23)8-19(22)27-3/h7-12H,4-6H2,1-3H3,(H,24,25,26)
• InChIKey: GWDOFONXCSNASR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 69.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.96
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?

The IUPAC name of N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine (CID 175793430) is N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?

The canonical SMILES for N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine is CCOc1csc(-c2cc(NCCc3c(C)oc4c(OC)cc(Cl)cc34)ncn2)c1.

What is the InChIKey of N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?

The InChIKey is GWDOFONXCSNASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-4-28-15-9-20(30-11-15)18-10-21(26-12-25-18)24-6-5-16-13(2)29-22-17(16)7-14(23)8-19(22)27-3/h7-12H,4-6H2,1-3H3,(H,24,25,26).

What are the key properties of N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?

N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine has a molecular weight of 443.96 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 175793430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).