2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C24H25N3O5 — CID 156562562

IUPAC2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3C)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H25N3O5/c1-3-30-20-12-17(4-5-18(20)24(28)29)19-13-23(27-14-26-19)25-7-6-16-11-22-21(10-15(16)2)31-8-9-32-22/h4-5,10-14H,3,6-9H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyPSKNNNITXHUXHM-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.97
Rot. Bonds8

About 2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 156562562) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID156562562
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3C)OCCO4)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H25N3O5/c1-3-30-20-12-17(4-5-18(20)24(28)29)19-13-23(27-14-26-19)25-7-6-16-11-22-21(10-15(16)2)31-8-9-32-22/h4-5,10-14H,3,6-9H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyPSKNNNITXHUXHM-UHFFFAOYSA-N
XLogP3.97
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 156562562) is 2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3cc4c(cc3C)OCCO4)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is PSKNNNITXHUXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-30-20-12-17(4-5-18(20)24(28)29)19-13-23(27-14-26-19)25-7-6-16-11-22-21(10-15(16)2)31-8-9-32-22/h4-5,10-14H,3,6-9H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 435.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 156562562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).