5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid

C12H19N2O2+ — CID 177163771

IUPAC5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid
SMILESCc1cc(C)[n+](C)c(CCCCC(=O)O)n1
InChIInChI=1S/C12H18N2O2/c1-9-8-10(2)14(3)11(13-9)6-4-5-7-12(15)16/h8H,4-7H2,1-3H3/p+1
InChIKeyONVRZANLZXCBCD-UHFFFAOYSA-O
MW223.30 g/mol
LogP1.32
Rot. Bonds5

About 5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid

5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid (PubChem CID 177163771) has the molecular formula C12H19N2O2+ and a molecular weight of 223.30 g/mol. Its IUPAC name is 5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid
PubChem CID177163771
Molecular FormulaC12H19N2O2+
Molecular Weight223.30 g/mol
Exact Mass223.14
IUPAC Name5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid
SMILESCc1cc(C)[n+](C)c(CCCCC(=O)O)n1
InChIInChI=1S/C12H18N2O2/c1-9-8-10(2)14(3)11(13-9)6-4-5-7-12(15)16/h8H,4-7H2,1-3H3/p+1
InChIKeyONVRZANLZXCBCD-UHFFFAOYSA-O
XLogP1.32
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid?
The IUPAC name of 5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid (CID 177163771) is 5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid.
What is the SMILES notation for 5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid?
The canonical SMILES for 5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid is Cc1cc(C)[n+](C)c(CCCCC(=O)O)n1.
What is the InChIKey of 5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid?
The InChIKey is ONVRZANLZXCBCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N2O2/c1-9-8-10(2)14(3)11(13-9)6-4-5-7-12(15)16/h8H,4-7H2,1-3H3/p+1.
What are the key properties of 5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid?
5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid has a molecular weight of 223.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4,6-trimethylpyrimidin-1-ium-2-yl)pentanoic acid is sourced from PubChem (CID 177163771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).