tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate

C17H28N4O2 — CID 90406221

IUPACtert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate
SMILESCc1cc(C)nc(NC2CCCN(C(=O)OC(C)(C)C)C2C)n1
InChIInChI=1S/C17H28N4O2/c1-11-10-12(2)19-15(18-11)20-14-8-7-9-21(13(14)3)16(22)23-17(4,5)6/h10,13-14H,7-9H2,1-6H3,(H,18,19,20)
InChIKeyCKBVIOURJWOFSM-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate

tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate (PubChem CID 90406221) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate
PubChem CID90406221
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate
SMILESCc1cc(C)nc(NC2CCCN(C(=O)OC(C)(C)C)C2C)n1
InChIInChI=1S/C17H28N4O2/c1-11-10-12(2)19-15(18-11)20-14-8-7-9-21(13(14)3)16(22)23-17(4,5)6/h10,13-14H,7-9H2,1-6H3,(H,18,19,20)
InChIKeyCKBVIOURJWOFSM-UHFFFAOYSA-N
XLogP3.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate (CID 90406221) is tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate is Cc1cc(C)nc(NC2CCCN(C(=O)OC(C)(C)C)C2C)n1.
What is the InChIKey of tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is CKBVIOURJWOFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-11-10-12(2)19-15(18-11)20-14-8-7-9-21(13(14)3)16(22)23-17(4,5)6/h10,13-14H,7-9H2,1-6H3,(H,18,19,20).
What are the key properties of tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate?
tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 90406221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).