butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate

C18H24N4O2 — CID 139581338

IUPACbutyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(N(C)C)cn1
InChIInChI=1S/C18H24N4O2/c1-4-5-8-24-18(23)14-9-16(17(10-19-14)21(2)3)22-11-15(20-12-22)13-6-7-13/h9-13H,4-8H2,1-3H3
InChIKeyMTEGRXREDBLBEM-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.17
Rot. Bonds7

About butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate

butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate (PubChem CID 139581338) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate
PubChem CID139581338
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Namebutyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(N(C)C)cn1
InChIInChI=1S/C18H24N4O2/c1-4-5-8-24-18(23)14-9-16(17(10-19-14)21(2)3)22-11-15(20-12-22)13-6-7-13/h9-13H,4-8H2,1-3H3
InChIKeyMTEGRXREDBLBEM-UHFFFAOYSA-N
XLogP3.17
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate?
The IUPAC name of butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate (CID 139581338) is butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate.
What is the SMILES notation for butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate?
The canonical SMILES for butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate is CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(N(C)C)cn1.
What is the InChIKey of butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate?
The InChIKey is MTEGRXREDBLBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-4-5-8-24-18(23)14-9-16(17(10-19-14)21(2)3)22-11-15(20-12-22)13-6-7-13/h9-13H,4-8H2,1-3H3.
What are the key properties of butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate?
butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-cyclopropylimidazol-1-yl)-5-(dimethylamino)pyridine-2-carboxylate is sourced from PubChem (CID 139581338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).