2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid

C25H35BrN2O2 — CID 70391287

IUPAC2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid
SMILESCCCCCCCCCc1cnc(-c2ccc(C(Br)(C(=O)O)C(C)CC)cc2)nc1
InChIInChI=1S/C25H35BrN2O2/c1-4-6-7-8-9-10-11-12-20-17-27-23(28-18-20)21-13-15-22(16-14-21)25(26,24(29)30)19(3)5-2/h13-19H,4-12H2,1-3H3,(H,29,30)
InChIKeyDGAYYBFMIDNQFX-UHFFFAOYSA-N
MW475.47 g/mol
LogP7.16
Rot. Bonds13

About 2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid

2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid (PubChem CID 70391287) has the molecular formula C25H35BrN2O2 and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid
PubChem CID70391287
Molecular FormulaC25H35BrN2O2
Molecular Weight475.47 g/mol
Exact Mass474.19
IUPAC Name2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid
SMILESCCCCCCCCCc1cnc(-c2ccc(C(Br)(C(=O)O)C(C)CC)cc2)nc1
InChIInChI=1S/C25H35BrN2O2/c1-4-6-7-8-9-10-11-12-20-17-27-23(28-18-20)21-13-15-22(16-14-21)25(26,24(29)30)19(3)5-2/h13-19H,4-12H2,1-3H3,(H,29,30)
InChIKeyDGAYYBFMIDNQFX-UHFFFAOYSA-N
XLogP7.16
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid
CID 18632556
(2R)-2-[4-(5-butylpyrimidin-2-yl)phenyl]-2-chloropropanoic acid;(2R)-2-chloro-2-[4-(5-pentylpyrimidin-2-yl)phenyl]propanoic acid;(2R)-2-chloro-2-[4-(5-propylpyrimidin-2-yl)phenyl]propanoic acid
CID 88657540
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid
CID 57112804
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid?
The IUPAC name of 2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid (CID 70391287) is 2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid.
What is the SMILES notation for 2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid?
The canonical SMILES for 2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid is CCCCCCCCCc1cnc(-c2ccc(C(Br)(C(=O)O)C(C)CC)cc2)nc1.
What is the InChIKey of 2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid?
The InChIKey is DGAYYBFMIDNQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BrN2O2/c1-4-6-7-8-9-10-11-12-20-17-27-23(28-18-20)21-13-15-22(16-14-21)25(26,24(29)30)19(3)5-2/h13-19H,4-12H2,1-3H3,(H,29,30).
What are the key properties of 2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid?
2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid has a molecular weight of 475.47 g/mol, XLogP of 7.16, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid is sourced from PubChem (CID 70391287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).