2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid

C28H25N3O4 — CID 156562483

IUPAC2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
SMILESC#Cc1c(CCNc2cc(-c3ccc(OCC(=O)O)c(OCC)c3)ncn2)ccc2ccccc12
InChIInChI=1S/C28H25N3O4/c1-3-22-20(10-9-19-7-5-6-8-23(19)22)13-14-29-27-16-24(30-18-31-27)21-11-12-25(35-17-28(32)33)26(15-21)34-4-2/h1,5-12,15-16,18H,4,13-14,17H2,2H3,(H,32,33)(H,29,30,31)
InChIKeyMPKORLHZVWEDGA-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.79
Rot. Bonds10

About 2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid

2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid (PubChem CID 156562483) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
PubChem CID156562483
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
SMILESC#Cc1c(CCNc2cc(-c3ccc(OCC(=O)O)c(OCC)c3)ncn2)ccc2ccccc12
InChIInChI=1S/C28H25N3O4/c1-3-22-20(10-9-19-7-5-6-8-23(19)22)13-14-29-27-16-24(30-18-31-27)21-11-12-25(35-17-28(32)33)26(15-21)34-4-2/h1,5-12,15-16,18H,4,13-14,17H2,2H3,(H,32,33)(H,29,30,31)
InChIKeyMPKORLHZVWEDGA-UHFFFAOYSA-N
XLogP4.79
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 156759103
2-[2-ethoxy-4-[6-[2-(3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 135381164
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-(3-propan-2-yloxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 152510377
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-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide
CID 153408420
2-[4-[6-[2-[2-cyano-7-(fluoromethoxy)indol-1-yl]ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
CID 135333115
3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
CID 135380657
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-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 156562572
2-[4-[6-[2-(2-cyano-7-fluoro-4-methoxyindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
CID 135333737
2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
CID 135380472

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid (CID 156562483) is 2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid is C#Cc1c(CCNc2cc(-c3ccc(OCC(=O)O)c(OCC)c3)ncn2)ccc2ccccc12.
What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?
The InChIKey is MPKORLHZVWEDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-3-22-20(10-9-19-7-5-6-8-23(19)22)13-14-29-27-16-24(30-18-31-27)21-11-12-25(35-17-28(32)33)26(15-21)34-4-2/h1,5-12,15-16,18H,4,13-14,17H2,2H3,(H,32,33)(H,29,30,31).
What are the key properties of 2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid?
2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid has a molecular weight of 467.53 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[6-[2-(1-ethynylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 156562483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).