3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid

C26H31N3O5 — CID 135380657

IUPAC3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc(C)c(C)cc3OC)ncn2)ccc1OCCC(=O)O
InChIInChI=1S/C26H31N3O5/c1-5-33-24-14-19(6-7-22(24)34-11-9-26(30)31)21-15-25(29-16-28-21)27-10-8-20-12-17(2)18(3)13-23(20)32-4/h6-7,12-16H,5,8-11H2,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyPYAPKDMAZAYZQJ-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.68
Rot. Bonds12

About 3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid

3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid (PubChem CID 135380657) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
PubChem CID135380657
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc(C)c(C)cc3OC)ncn2)ccc1OCCC(=O)O
InChIInChI=1S/C26H31N3O5/c1-5-33-24-14-19(6-7-22(24)34-11-9-26(30)31)21-15-25(29-16-28-21)27-10-8-20-12-17(2)18(3)13-23(20)32-4/h6-7,12-16H,5,8-11H2,1-4H3,(H,30,31)(H,27,28,29)
InChIKeyPYAPKDMAZAYZQJ-UHFFFAOYSA-N
XLogP4.68
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-ethoxy-4-[6-[2-(3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 135381164
3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
CID 150391425
2-[2-ethoxy-4-[6-[2-(6-methoxy-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 152538367
2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 156562572
2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid
CID 170795277
2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 156759103
2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid
CID 165174431
2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 156562483
2-[2-ethoxy-4-[6-[2-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 152510377
2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156562562
ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate
CID 135333471
2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
CID 135380175

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?
The IUPAC name of 3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid (CID 135380657) is 3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid is CCOc1cc(-c2cc(NCCc3cc(C)c(C)cc3OC)ncn2)ccc1OCCC(=O)O.
What is the InChIKey of 3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?
The InChIKey is PYAPKDMAZAYZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-5-33-24-14-19(6-7-22(24)34-11-9-26(30)31)21-15-25(29-16-28-21)27-10-8-20-12-17(2)18(3)13-23(20)32-4/h6-7,12-16H,5,8-11H2,1-4H3,(H,30,31)(H,27,28,29).
What are the key properties of 3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?
3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 135380657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).