2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

C26H27N3O5 — CID 150963125

IUPAC2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4occc4c3C)ncn2)ccc1CC(=O)O
InChIInChI=1S/C26H27N3O5/c1-4-33-22-11-17(5-6-18(22)12-26(30)31)21-13-25(29-15-28-21)27-9-7-19-16(2)20-8-10-34-24(20)14-23(19)32-3/h5-6,8,10-11,13-15H,4,7,9,12H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyLMNCNHSINKGPRZ-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.89
Rot. Bonds10

About 2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid

2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 150963125) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID150963125
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4occc4c3C)ncn2)ccc1CC(=O)O
InChIInChI=1S/C26H27N3O5/c1-4-33-22-11-17(5-6-18(22)12-26(30)31)21-13-25(29-15-28-21)27-9-7-19-16(2)20-8-10-34-24(20)14-23(19)32-3/h5-6,8,10-11,13-15H,4,7,9,12H2,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyLMNCNHSINKGPRZ-UHFFFAOYSA-N
XLogP4.89
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 150963125) is 2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is CCOc1cc(-c2cc(NCCc3c(OC)cc4occc4c3C)ncn2)ccc1CC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is LMNCNHSINKGPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-4-33-22-11-17(5-6-18(22)12-26(30)31)21-13-25(29-15-28-21)27-9-7-19-16(2)20-8-10-34-24(20)14-23(19)32-3/h5-6,8,10-11,13-15H,4,7,9,12H2,1-3H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 461.52 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[6-[2-(6-methoxy-4-methyl-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 150963125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).