2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C23H20FN3O4 — CID 135380839

IUPAC2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H20FN3O4/c1-2-30-21-10-15(3-4-17(21)23(28)29)19-12-22(27-13-26-19)25-7-5-14-9-16-6-8-31-20(16)11-18(14)24/h3-4,6,8-13H,2,5,7H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyNNNAFIKSZZKLBH-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.78
Rot. Bonds8

About 2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135380839) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135380839
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H20FN3O4/c1-2-30-21-10-15(3-4-17(21)23(28)29)19-12-22(27-13-26-19)25-7-5-14-9-16-6-8-31-20(16)11-18(14)24/h3-4,6,8-13H,2,5,7H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyNNNAFIKSZZKLBH-UHFFFAOYSA-N
XLogP4.78
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 152538367
2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156562562
2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135333598
4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381067
2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135381203
4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333460
4-[6-[2-(7-chloro-4-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333483
4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 151373650
2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380377
2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 152510377
2-[2-ethoxy-4-[6-[2-(3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 135381164
2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
CID 156562528

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135380839) is 2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3cc4ccoc4cc3F)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is NNNAFIKSZZKLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-2-30-21-10-15(3-4-17(21)23(28)29)19-12-22(27-13-26-19)25-7-5-14-9-16-6-8-31-20(16)11-18(14)24/h3-4,6,8-13H,2,5,7H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 421.43 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135380839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).