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

C25H26N4O4 — CID 135380377

IUPAC2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)ccc4c3ccn4C)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H26N4O4/c1-4-33-23-13-16(5-6-19(23)25(30)31)20-14-24(28-15-27-20)26-11-9-18-17-10-12-29(2)21(17)7-8-22(18)32-3/h5-8,10,12-15H,4,9,11H2,1-3H3,(H,30,31)(H,26,27,28)
InChIKeyGHKDPVZDNVYMIO-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.40
Rot. Bonds9

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

2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135380377) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135380377
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)ccc4c3ccn4C)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H26N4O4/c1-4-33-23-13-16(5-6-19(23)25(30)31)20-14-24(28-15-27-20)26-11-9-18-17-10-12-29(2)21(17)7-8-22(18)32-3/h5-8,10,12-15H,4,9,11H2,1-3H3,(H,30,31)(H,26,27,28)
InChIKeyGHKDPVZDNVYMIO-UHFFFAOYSA-N
XLogP4.40
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135381203
2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 156759103
2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide
CID 175777517
2-ethoxy-4-[6-[2-(4,5,7-trifluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135333598
2-butoxy-4-[6-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135333191
2-ethoxy-4-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]phenol
CID 137278874
2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156562562
4-[6-[2-(7-chloro-4-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333483
4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333460
2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380839
4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758457
4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381418

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135380377) is 2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3c(OC)ccc4c3ccn4C)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is GHKDPVZDNVYMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-4-33-23-13-16(5-6-19(23)25(30)31)20-14-24(28-15-27-20)26-11-9-18-17-10-12-29(2)21(17)7-8-22(18)32-3/h5-8,10,12-15H,4,9,11H2,1-3H3,(H,30,31)(H,26,27,28).
What are the key properties of 2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 446.51 g/mol, XLogP of 4.40, 9 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-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135380377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).