2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid

C22H29BrN2O2 — CID 57112804

IUPAC2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid
SMILESCCCCCCc1cnc(-c2ccc(CCC(C)C(Br)C(=O)O)cc2)nc1
InChIInChI=1S/C22H29BrN2O2/c1-3-4-5-6-7-18-14-24-21(25-15-18)19-12-10-17(11-13-19)9-8-16(2)20(23)22(26)27/h10-16,20H,3-9H2,1-2H3,(H,26,27)
InChIKeyGNNJCYPNHITNES-UHFFFAOYSA-N
MW433.39 g/mol
LogP5.68
Rot. Bonds11

About 2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid

2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid (PubChem CID 57112804) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid
PubChem CID57112804
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid
SMILESCCCCCCc1cnc(-c2ccc(CCC(C)C(Br)C(=O)O)cc2)nc1
InChIInChI=1S/C22H29BrN2O2/c1-3-4-5-6-7-18-14-24-21(25-15-18)19-12-10-17(11-13-19)9-8-16(2)20(23)22(26)27/h10-16,20H,3-9H2,1-2H3,(H,26,27)
InChIKeyGNNJCYPNHITNES-UHFFFAOYSA-N
XLogP5.68
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.68
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

2-[4-(5-nonylpyrimidin-2-yl)phenyl]nonanoic acid
CID 172706688
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492
5-hexyl-2-[4-(8-methylnonyl)phenyl]pyrimidine
CID 139626601
2-[4-(6-methylheptyl)phenyl]-5-tridecylpyrimidine
CID 139803505
5-(9-methyldecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803494

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid?
The IUPAC name of 2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid (CID 57112804) is 2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid.
What is the SMILES notation for 2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid?
The canonical SMILES for 2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid is CCCCCCc1cnc(-c2ccc(CCC(C)C(Br)C(=O)O)cc2)nc1.
What is the InChIKey of 2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid?
The InChIKey is GNNJCYPNHITNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c1-3-4-5-6-7-18-14-24-21(25-15-18)19-12-10-17(11-13-19)9-8-16(2)20(23)22(26)27/h10-16,20H,3-9H2,1-2H3,(H,26,27).
What are the key properties of 2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid?
2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid has a molecular weight of 433.39 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-(5-hexylpyrimidin-2-yl)phenyl]-3-methylpentanoic acid is sourced from PubChem (CID 57112804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).