1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate

C15H16N4O2 — CID 174999502

IUPAC1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate
SMILESC=CCC(OC(N)=O)c1cc(-c2ncccc2N)ccn1
InChIInChI=1S/C15H16N4O2/c1-2-4-13(21-15(17)20)12-9-10(6-8-18-12)14-11(16)5-3-7-19-14/h2-3,5-9,13H,1,4,16H2,(H2,17,20)
InChIKeyITCYQLHEHCRNPA-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.44
Rot. Bonds5

About 1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate

1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate (PubChem CID 174999502) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate.

Molecular Properties

Compound Name1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate
PubChem CID174999502
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate
SMILESC=CCC(OC(N)=O)c1cc(-c2ncccc2N)ccn1
InChIInChI=1S/C15H16N4O2/c1-2-4-13(21-15(17)20)12-9-10(6-8-18-12)14-11(16)5-3-7-19-14/h2-3,5-9,13H,1,4,16H2,(H2,17,20)
InChIKeyITCYQLHEHCRNPA-UHFFFAOYSA-N
XLogP2.44
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate?
The IUPAC name of 1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate (CID 174999502) is 1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate.
What is the SMILES notation for 1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate?
The canonical SMILES for 1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate is C=CCC(OC(N)=O)c1cc(-c2ncccc2N)ccn1.
What is the InChIKey of 1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate?
The InChIKey is ITCYQLHEHCRNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-2-4-13(21-15(17)20)12-9-10(6-8-18-12)14-11(16)5-3-7-19-14/h2-3,5-9,13H,1,4,16H2,(H2,17,20).
What are the key properties of 1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate?
1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate has a molecular weight of 284.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-2-pyridinyl)-2-pyridinyl]but-3-enyl carbamate is sourced from PubChem (CID 174999502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).