4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol

C13H18N2O3 — CID 67632319

IUPAC4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol
SMILESCOc1nc(C(C)C)c(OC)nc1CC#CCO
InChIInChI=1S/C13H18N2O3/c1-9(2)11-13(18-4)14-10(7-5-6-8-16)12(15-11)17-3/h9,16H,7-8H2,1-4H3
InChIKeyABTWPTHGTWZAMJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.16
Rot. Bonds4

About 4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol

4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol (PubChem CID 67632319) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol.

Molecular Properties

Compound Name4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol
PubChem CID67632319
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol
SMILESCOc1nc(C(C)C)c(OC)nc1CC#CCO
InChIInChI=1S/C13H18N2O3/c1-9(2)11-13(18-4)14-10(7-5-6-8-16)12(15-11)17-3/h9,16H,7-8H2,1-4H3
InChIKeyABTWPTHGTWZAMJ-UHFFFAOYSA-N
XLogP1.16
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol?
The IUPAC name of 4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol (CID 67632319) is 4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol.
What is the SMILES notation for 4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol?
The canonical SMILES for 4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol is COc1nc(C(C)C)c(OC)nc1CC#CCO.
What is the InChIKey of 4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol?
The InChIKey is ABTWPTHGTWZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)11-13(18-4)14-10(7-5-6-8-16)12(15-11)17-3/h9,16H,7-8H2,1-4H3.
What are the key properties of 4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol?
4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol has a molecular weight of 250.30 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dimethoxy-5-propan-2-ylpyrazin-2-yl)but-2-yn-1-ol is sourced from PubChem (CID 67632319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).