7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid

C30H31N3O4 — CID 10051576

IUPAC7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccc(Nc2nc(OCc3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H31N3O4/c34-29(35)15-9-1-2-10-20-36-26-18-16-25(17-19-26)31-30-32-27(24-13-7-4-8-14-24)21-28(33-30)37-22-23-11-5-3-6-12-23/h3-8,11-14,16-19,21H,1-2,9-10,15,20,22H2,(H,34,35)(H,31,32,33)
InChIKeyOMSAMZAERKMHGW-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.88
Rot. Bonds14

About 7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid

7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid (PubChem CID 10051576) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid.

Molecular Properties

Compound Name7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid
PubChem CID10051576
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccc(Nc2nc(OCc3ccccc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H31N3O4/c34-29(35)15-9-1-2-10-20-36-26-18-16-25(17-19-26)31-30-32-27(24-13-7-4-8-14-24)21-28(33-30)37-22-23-11-5-3-6-12-23/h3-8,11-14,16-19,21H,1-2,9-10,15,20,22H2,(H,34,35)(H,31,32,33)
InChIKeyOMSAMZAERKMHGW-UHFFFAOYSA-N
XLogP6.88
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[[4-(carboxymethoxy)-6-phenylpyrimidin-2-yl]amino]phenoxy]heptanoic acid
CID 10367223
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
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
sodium 7-[4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)amino]phenoxy]heptanoate
CID 135525368
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
6-(3,5-diphenylphenoxy)hexanoic acid
CID 18987245
7-naphthalen-2-yloxyheptanoic acid
CID 39371628

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid?
The IUPAC name of 7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid (CID 10051576) is 7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid.
What is the SMILES notation for 7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid?
The canonical SMILES for 7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid is O=C(O)CCCCCCOc1ccc(Nc2nc(OCc3ccccc3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid?
The InChIKey is OMSAMZAERKMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c34-29(35)15-9-1-2-10-20-36-26-18-16-25(17-19-26)31-30-32-27(24-13-7-4-8-14-24)21-28(33-30)37-22-23-11-5-3-6-12-23/h3-8,11-14,16-19,21H,1-2,9-10,15,20,22H2,(H,34,35)(H,31,32,33).
What are the key properties of 7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid?
7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid has a molecular weight of 497.60 g/mol, XLogP of 6.88, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-phenyl-6-phenylmethoxypyrimidin-2-yl)amino]phenoxy]heptanoic acid is sourced from PubChem (CID 10051576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).