(E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one

C12H16N2O2 — CID 169167080

IUPAC(E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one
SMILESCC(=O)/C(=C/N)c1ccc(C(C)(C)O)cn1
InChIInChI=1S/C12H16N2O2/c1-8(15)10(6-13)11-5-4-9(7-14-11)12(2,3)16/h4-7,16H,13H2,1-3H3/b10-6-
InChIKeyQHIZLSXZAKCQSK-POHAHGRESA-N
MW220.27 g/mol
LogP1.20
Rot. Bonds3

About (E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one

(E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one (PubChem CID 169167080) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one
PubChem CID169167080
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one
SMILESCC(=O)/C(=C/N)c1ccc(C(C)(C)O)cn1
InChIInChI=1S/C12H16N2O2/c1-8(15)10(6-13)11-5-4-9(7-14-11)12(2,3)16/h4-7,16H,13H2,1-3H3/b10-6-
InChIKeyQHIZLSXZAKCQSK-POHAHGRESA-N
XLogP1.20
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one with MolForge

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Related Compounds

2-(6-fluoro-3-pyridinyl)propan-2-ol
CID 69476595
5-tert-butyl-N-hydroxypyridine-2-carboxamide
CID 155087996
[5-(2-hydroxypropan-2-yl)-2-pyridinyl]boronic acid
CID 53398487
ethane;2-(6-propan-2-yl-3-pyridinyl)propan-2-ol
CID 142544002
ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol
CID 163274429
1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone
CID 83119793
2-[(5-tert-butylpyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 122107400
2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 105076540
(2R)-2-[(5-tert-butylpyridine-2-carbonyl)amino]propanoic acid
CID 122107922
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908464
1-(5-amino-2-pyridinyl)-2-(4-bromophenyl)-2-methylpropan-1-one
CID 164562679
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pent-4-en-1-one
CID 105129813

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one?
The IUPAC name of (E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one (CID 169167080) is (E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one?
The canonical SMILES for (E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one is CC(=O)/C(=C/N)c1ccc(C(C)(C)O)cn1.
What is the InChIKey of (E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one?
The InChIKey is QHIZLSXZAKCQSK-POHAHGRESA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(15)10(6-13)11-5-4-9(7-14-11)12(2,3)16/h4-7,16H,13H2,1-3H3/b10-6-.
What are the key properties of (E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one?
(E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-3-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]but-3-en-2-one is sourced from PubChem (CID 169167080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).