2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C27H27N3O4 — CID 135381203

IUPAC2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3C)ncn2)ccc1C(=O)O
InChIInChI=1S/C27H27N3O4/c1-4-34-25-14-19(9-10-22(25)27(31)32)23-15-26(30-16-29-23)28-12-11-21-17(2)20-8-6-5-7-18(20)13-24(21)33-3/h5-10,13-16H,4,11-12H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyJTMJYENFSAFDLD-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.37
Rot. Bonds9

About 2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135381203) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135381203
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3C)ncn2)ccc1C(=O)O
InChIInChI=1S/C27H27N3O4/c1-4-34-25-14-19(9-10-22(25)27(31)32)23-15-26(30-16-29-23)28-12-11-21-17(2)20-8-6-5-7-18(20)13-24(21)33-3/h5-10,13-16H,4,11-12H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyJTMJYENFSAFDLD-UHFFFAOYSA-N
XLogP5.37
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
CID 150391425
4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381418
2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 156759103
2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380377
2-ethoxy-N'-hydroxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]benzenecarboximidamide
CID 175777517
2-[2-ethoxy-4-[6-[2-(3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 135381164
5-[6-[2-(2,3-dimethylnaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146467092
4-[6-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 156758457
2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156562562
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-(3-ethoxy-1-methylnaphthalen-2-yl)ethylcarbamic acid
CID 135380918
2-[2-ethoxy-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenyl]-N'-hydroxyethanimidamide
CID 153408420

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135381203) is 2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3C)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is JTMJYENFSAFDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-34-25-14-19(9-10-22(25)27(31)32)23-15-26(30-16-29-23)28-12-11-21-17(2)20-8-6-5-7-18(20)13-24(21)33-3/h5-10,13-16H,4,11-12H2,1-3H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.37, 9 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-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135381203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).