3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid

C24H25F6N4O5+ — CID 165404932

IUPAC3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid
SMILESCOc1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)c[n+]1C1CC1(C(CC(=O)O)c1cnc(C)nc1)C(F)(F)F
InChIInChI=1S/C24H24F6N4O5/c1-12-31-8-13(9-32-12)16(6-19(37)38)22(24(28,29)30)7-17(22)34-11-14(10-33-20(34)39-2)15(5-18(35)36)21(3-4-21)23(25,26)27/h8-11,15-17H,3-7H2,1-2H3,(H-,35,36,37,38)/p+1
InChIKeyQYIOLRFEOHEBKY-UHFFFAOYSA-O
MW563.48 g/mol
LogP4.13
Rot. Bonds10

About 3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid

3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid (PubChem CID 165404932) has the molecular formula C24H25F6N4O5+ and a molecular weight of 563.48 g/mol. Its IUPAC name is 3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid
PubChem CID165404932
Molecular FormulaC24H25F6N4O5+
Molecular Weight563.48 g/mol
Exact Mass563.17
IUPAC Name3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid
SMILESCOc1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)c[n+]1C1CC1(C(CC(=O)O)c1cnc(C)nc1)C(F)(F)F
InChIInChI=1S/C24H24F6N4O5/c1-12-31-8-13(9-32-12)16(6-19(37)38)22(24(28,29)30)7-17(22)34-11-14(10-33-20(34)39-2)15(5-18(35)36)21(3-4-21)23(25,26)27/h8-11,15-17H,3-7H2,1-2H3,(H-,35,36,37,38)/p+1
InChIKeyQYIOLRFEOHEBKY-UHFFFAOYSA-O
XLogP4.13
TPSA126.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid (CID 165404932) is 3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid is COc1ncc(C(CC(=O)O)C2(C(F)(F)F)CC2)c[n+]1C1CC1(C(CC(=O)O)c1cnc(C)nc1)C(F)(F)F.
What is the InChIKey of 3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid?
The InChIKey is QYIOLRFEOHEBKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24F6N4O5/c1-12-31-8-13(9-32-12)16(6-19(37)38)22(24(28,29)30)7-17(22)34-11-14(10-33-20(34)39-2)15(5-18(35)36)21(3-4-21)23(25,26)27/h8-11,15-17H,3-7H2,1-2H3,(H-,35,36,37,38)/p+1.
What are the key properties of 3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid?
3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid has a molecular weight of 563.48 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[2-carboxy-1-[1-(trifluoromethyl)cyclopropyl]ethyl]-2-methoxypyrimidin-1-ium-1-yl]-1-(trifluoromethyl)cyclopropyl]-3-(2-methylpyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 165404932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).