tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate

C17H28N4O3 — CID 137133028

IUPACtert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate
SMILESCc1nc(N)c(CCC2CCN(C(=O)OC(C)(C)C)CC2)c(=O)[nH]1
InChIInChI=1S/C17H28N4O3/c1-11-19-14(18)13(15(22)20-11)6-5-12-7-9-21(10-8-12)16(23)24-17(2,3)4/h12H,5-10H2,1-4H3,(H3,18,19,20,22)
InChIKeyOKQHZOTVPDEPEI-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.24
Rot. Bonds3

About tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate (PubChem CID 137133028) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate
PubChem CID137133028
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Nametert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate
SMILESCc1nc(N)c(CCC2CCN(C(=O)OC(C)(C)C)CC2)c(=O)[nH]1
InChIInChI=1S/C17H28N4O3/c1-11-19-14(18)13(15(22)20-11)6-5-12-7-9-21(10-8-12)16(23)24-17(2,3)4/h12H,5-10H2,1-4H3,(H3,18,19,20,22)
InChIKeyOKQHZOTVPDEPEI-UHFFFAOYSA-N
XLogP2.24
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate (CID 137133028) is tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate is Cc1nc(N)c(CCC2CCN(C(=O)OC(C)(C)C)CC2)c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is OKQHZOTVPDEPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-11-19-14(18)13(15(22)20-11)6-5-12-7-9-21(10-8-12)16(23)24-17(2,3)4/h12H,5-10H2,1-4H3,(H3,18,19,20,22).
What are the key properties of tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-amino-2-methyl-6-oxo-1H-pyrimidin-5-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137133028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).