tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate

C22H28N4O3 — CID 135618237

IUPACtert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESC=Cc1cccc(O)c1-c1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc(N)n1
InChIInChI=1S/C22H28N4O3/c1-5-14-8-6-10-18(27)19(14)17-12-16(24-20(23)25-17)15-9-7-11-26(13-15)21(28)29-22(2,3)4/h5-6,8,10,12,15,27H,1,7,9,11,13H2,2-4H3,(H2,23,24,25)
InChIKeyKAGCHLVVRMHHTA-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.19
Rot. Bonds3

About tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate

tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 135618237) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID135618237
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nametert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
SMILESC=Cc1cccc(O)c1-c1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc(N)n1
InChIInChI=1S/C22H28N4O3/c1-5-14-8-6-10-18(27)19(14)17-12-16(24-20(23)25-17)15-9-7-11-26(13-15)21(28)29-22(2,3)4/h5-6,8,10,12,15,27H,1,7,9,11,13H2,2-4H3,(H2,23,24,25)
InChIKeyKAGCHLVVRMHHTA-UHFFFAOYSA-N
XLogP4.19
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate (CID 135618237) is tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate is C=Cc1cccc(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-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is KAGCHLVVRMHHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-5-14-8-6-10-18(27)19(14)17-12-16(24-20(23)25-17)15-9-7-11-26(13-15)21(28)29-22(2,3)4/h5-6,8,10,12,15,27H,1,7,9,11,13H2,2-4H3,(H2,23,24,25).
What are the key properties of tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135618237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).