tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate

C23H30N4O4 — CID 135618265

IUPACtert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESC=CCOc1cccc(O)c1-c1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc(N)n1
InChIInChI=1S/C23H30N4O4/c1-5-12-30-19-10-6-9-18(28)20(19)17-13-16(25-21(24)26-17)15-8-7-11-27(14-15)22(29)31-23(2,3)4/h5-6,9-10,13,15,28H,1,7-8,11-12,14H2,2-4H3,(H2,24,25,26)
InChIKeyHGRZLTIHJNPIMA-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 135618265) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID135618265
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nametert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESC=CCOc1cccc(O)c1-c1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc(N)n1
InChIInChI=1S/C23H30N4O4/c1-5-12-30-19-10-6-9-18(28)20(19)17-13-16(25-21(24)26-17)15-8-7-11-27(14-15)22(29)31-23(2,3)4/h5-6,9-10,13,15,28H,1,7-8,11-12,14H2,2-4H3,(H2,24,25,26)
InChIKeyHGRZLTIHJNPIMA-UHFFFAOYSA-N
XLogP4.11
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618237
tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618223
tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 23160590
tert-butyl 2-amino-6-(2-hydroxy-6-methylphenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyridine-3-carboxylate
CID 136603077
tert-butyl 3-[2-amino-6-[2-amino-6-[(4-methoxyphenyl)methoxy]phenyl]-3-cyano-4-pyridinyl]piperidine-1-carboxylate
CID 22258938
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-ethoxyphenol;dihydrochloride
CID 135618266
tert-butyl 3-(5-amino-6-methoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170118913
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-butoxyphenol
CID 142686901

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate (CID 135618265) is tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate is C=CCOc1cccc(O)c1-c1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc(N)n1.
What is the InChIKey of tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is HGRZLTIHJNPIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-5-12-30-19-10-6-9-18(28)20(19)17-13-16(25-21(24)26-17)15-8-7-11-27(14-15)22(29)31-23(2,3)4/h5-6,9-10,13,15,28H,1,7-8,11-12,14H2,2-4H3,(H2,24,25,26).
What are the key properties of tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-6-(2-hydroxy-6-prop-2-enoxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135618265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).