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

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-6-(furan-3-yl)quinazolin-4-amine
CID 3234647
3-(6-{2-[6-(Methylamino)-2-pyridyl]ethoxy}benzo[b]furan-3-yl)propanoic acid
CID 9924032
N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 70978741
US11839613, Example 25
CID 135380302
US11839613, Example 435
CID 135380425
US11839613, Example 227
CID 135380839
US11839613, Example 374
CID 135381130
US11839613, Example 73
CID 135381392
US11839613, Example 37
CID 135381412
US11839613, Example 83
CID 135381464
US11839613, Example 101
CID 135381475
US11839613, Example 142
CID 135381714

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).