7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid

C25H27N3O6 — CID 10367223

IUPAC7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccc(Nc2nc(OCC(=O)O)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H27N3O6/c29-23(30)10-6-1-2-7-15-33-20-13-11-19(12-14-20)26-25-27-21(18-8-4-3-5-9-18)16-22(28-25)34-17-24(31)32/h3-5,8-9,11-14,16H,1-2,6-7,10,15,17H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyHVTFAGREWDVWAQ-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.76
Rot. Bonds14

About 7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid

7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid (PubChem CID 10367223) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid.

Molecular Properties

Compound Name7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid
PubChem CID10367223
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccc(Nc2nc(OCC(=O)O)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H27N3O6/c29-23(30)10-6-1-2-7-15-33-20-13-11-19(12-14-20)26-25-27-21(18-8-4-3-5-9-18)16-22(28-25)34-17-24(31)32/h3-5,8-9,11-14,16H,1-2,6-7,10,15,17H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyHVTFAGREWDVWAQ-UHFFFAOYSA-N
XLogP4.76
TPSA130.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid
CID 10051576
5-(4-anilinophenoxy)pentanoic acid
CID 43519556
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
6-[[4-[4-(methylamino)phenyl]-6-phenyl-2-pyridinyl]oxy]hexanoic acid
CID 10318241
9-phenoxynonanoic acid
CID 15887638
2-[2-(3-chloro-4-methoxyanilino)-6-(4-methylphenyl)pyrimidin-4-yl]oxyacetic acid
CID 95926400
sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate
CID 135525368
6-(3,5-diphenylphenoxy)hexanoic acid
CID 18987245
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
7-naphthalen-2-yloxyhept-1-en-2-ol;7-phenoxyheptanoic acid
CID 142555258
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid?
The IUPAC name of 7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid (CID 10367223) is 7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid.
What is the SMILES notation for 7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid?
The canonical SMILES for 7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid is O=C(O)CCCCCCOc1ccc(Nc2nc(OCC(=O)O)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid?
The InChIKey is HVTFAGREWDVWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6/c29-23(30)10-6-1-2-7-15-33-20-13-11-19(12-14-20)26-25-27-21(18-8-4-3-5-9-18)16-22(28-25)34-17-24(31)32/h3-5,8-9,11-14,16H,1-2,6-7,10,15,17H2,(H,29,30)(H,31,32)(H,26,27,28).
What are the key properties of 7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid?
7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid has a molecular weight of 465.51 g/mol, XLogP of 4.76, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid is sourced from PubChem (CID 10367223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).