(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

C51H57Cl3N6O6 — CID 88657540

IUPAC(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
SMILESCCCCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1.CCCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1.CCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1
InChIInChI=1S/C18H21ClN2O2.C17H19ClN2O2.C16H17ClN2O2/c1-3-4-5-6-13-11-20-16(21-12-13)14-7-9-15(10-8-14)18(2,19)17(22)23;1-3-4-5-12-10-19-15(20-11-12)13-6-8-14(9-7-13)17(2,18)16(21)22;1-3-4-11-9-18-14(19-10-11)12-5-7-13(8-6-12)16(2,17)15(20)21/h7-12H,3-6H2,1-2H3,(H,22,23);6-11H,3-5H2,1-2H3,(H,21,22);5-10H,3-4H2,1-2H3,(H,20,21)/t18-;17-;16-/m111/s1
InChIKeyHFHFJGOPJFJILE-JAICFGTLSA-N
MW956.41 g/mol
LogP12.07
Rot. Bonds18

About (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

(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 (PubChem CID 88657540) has the molecular formula C51H57Cl3N6O6 and a molecular weight of 956.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88657540
Molecular FormulaC51H57Cl3N6O6
Molecular Weight956.41 g/mol
Exact Mass954.34
IUPAC Name(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
SMILESCCCCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1.CCCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1.CCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1
InChIInChI=1S/C18H21ClN2O2.C17H19ClN2O2.C16H17ClN2O2/c1-3-4-5-6-13-11-20-16(21-12-13)14-7-9-15(10-8-14)18(2,19)17(22)23;1-3-4-5-12-10-19-15(20-11-12)13-6-8-14(9-7-13)17(2,18)16(21)22;1-3-4-11-9-18-14(19-10-11)12-5-7-13(8-6-12)16(2,17)15(20)21/h7-12H,3-6H2,1-2H3,(H,22,23);6-11H,3-5H2,1-2H3,(H,21,22);5-10H,3-4H2,1-2H3,(H,20,21)/t18-;17-;16-/m111/s1
InChIKeyHFHFJGOPJFJILE-JAICFGTLSA-N
XLogP12.07
TPSA189.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.41
LogP ≤ 512.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R)-2-chloro-2-[4-(5-decylpyrimidin-2-yl)phenyl]propanoic acid
CID 18632556
2-bromo-3-methyl-2-[4-(5-nonylpyrimidin-2-yl)phenyl]pentanoic acid
CID 70391287
2-(4-butylphenyl)-5-propylpyrimidine
CID 611185
2-[4-(5-decylpyrimidin-2-yl)phenyl]acetic acid
CID 70283460
2-[4-(4-butylphenyl)phenyl]-5-propylpyrimidine
CID 20625407
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
CID 70191963
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1.CCCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1.CCCc1cnc(-c2ccc([C@@](C)(Cl)C(=O)O)cc2)nc1.
What is the InChIKey of (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?
The InChIKey is HFHFJGOPJFJILE-JAICFGTLSA-N. The full InChI is InChI=1S/C18H21ClN2O2.C17H19ClN2O2.C16H17ClN2O2/c1-3-4-5-6-13-11-20-16(21-12-13)14-7-9-15(10-8-14)18(2,19)17(22)23;1-3-4-5-12-10-19-15(20-11-12)13-6-8-14(9-7-13)17(2,18)16(21)22;1-3-4-11-9-18-14(19-10-11)12-5-7-13(8-6-12)16(2,17)15(20)21/h7-12H,3-6H2,1-2H3,(H,22,23);6-11H,3-5H2,1-2H3,(H,21,22);5-10H,3-4H2,1-2H3,(H,20,21)/t18-;17-;16-/m111/s1.
What are the key properties of (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?
(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 has a molecular weight of 956.41 g/mol, XLogP of 12.07, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88657540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).