2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C16H20N4O2 — CID 90407461

IUPAC2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCNCCC3CC3)cn2)c1
InChIInChI=1S/C16H20N4O2/c21-16(22)13-4-6-18-14(9-13)15-10-20(11-19-15)8-7-17-5-3-12-1-2-12/h4,6,9-12,17H,1-3,5,7-8H2,(H,21,22)
InChIKeyYOUPMDNCYXHSRW-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.03
Rot. Bonds8

About 2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407461) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407461
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCNCCC3CC3)cn2)c1
InChIInChI=1S/C16H20N4O2/c21-16(22)13-4-6-18-14(9-13)15-10-20(11-19-15)8-7-17-5-3-12-1-2-12/h4,6,9-12,17H,1-3,5,7-8H2,(H,21,22)
InChIKeyYOUPMDNCYXHSRW-UHFFFAOYSA-N
XLogP2.03
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90407461) is 2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(CCNCCC3CC3)cn2)c1.
What is the InChIKey of 2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is YOUPMDNCYXHSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-16(22)13-4-6-18-14(9-13)15-10-20(11-19-15)8-7-17-5-3-12-1-2-12/h4,6,9-12,17H,1-3,5,7-8H2,(H,21,22).
What are the key properties of 2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).