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

C27H33N5O3 — CID 135618223

IUPACtert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(-c3c(O)cccc3NCc3ccccc3)nc(N)n2)C1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)32-14-8-11-19(17-32)21-15-22(31-25(28)30-21)24-20(12-7-13-23(24)33)29-16-18-9-5-4-6-10-18/h4-7,9-10,12-13,15,19,29,33H,8,11,14,16-17H2,1-3H3,(H2,28,30,31)
InChIKeyBZLJXHWQLZGREX-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.16
Rot. Bonds5

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

tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 135618223) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID135618223
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Nametert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(-c3c(O)cccc3NCc3ccccc3)nc(N)n2)C1
InChIInChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)32-14-8-11-19(17-32)21-15-22(31-25(28)30-21)24-20(12-7-13-23(24)33)29-16-18-9-5-4-6-10-18/h4-7,9-10,12-13,15,19,29,33H,8,11,14,16-17H2,1-3H3,(H2,28,30,31)
InChIKeyBZLJXHWQLZGREX-UHFFFAOYSA-N
XLogP5.16
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618237
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CID 135618265
tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
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tert-butyl 3-phenylpiperidine-1-carboxylate
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tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
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tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
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tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 67416831
CID 89311536
CID 89311536
tert-butyl 3-(5-amino-6-methoxy-2-pyridinyl)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate (CID 135618223) is tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(-c3c(O)cccc3NCc3ccccc3)nc(N)n2)C1.
What is the InChIKey of tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is BZLJXHWQLZGREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-27(2,3)35-26(34)32-14-8-11-19(17-32)21-15-22(31-25(28)30-21)24-20(12-7-13-23(24)33)29-16-18-9-5-4-6-10-18/h4-7,9-10,12-13,15,19,29,33H,8,11,14,16-17H2,1-3H3,(H2,28,30,31).
What are the key properties of tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-amino-6-[2-(benzylamino)-6-hydroxyphenyl]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135618223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).