tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate

C19H28N4O2 — CID 154772001

IUPACtert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate
SMILESCc1ncc(C#CCN2CCCC(NC(=O)OC(C)(C)C)C2)c(C)n1
InChIInChI=1S/C19H28N4O2/c1-14-16(12-20-15(2)21-14)8-6-10-23-11-7-9-17(13-23)22-18(24)25-19(3,4)5/h12,17H,7,9-11,13H2,1-5H3,(H,22,24)
InChIKeyKVUAEJWMONLTEI-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate (PubChem CID 154772001) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate
PubChem CID154772001
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Nametert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate
SMILESCc1ncc(C#CCN2CCCC(NC(=O)OC(C)(C)C)C2)c(C)n1
InChIInChI=1S/C19H28N4O2/c1-14-16(12-20-15(2)21-14)8-6-10-23-11-7-9-17(13-23)22-18(24)25-19(3,4)5/h12,17H,7,9-11,13H2,1-5H3,(H,22,24)
InChIKeyKVUAEJWMONLTEI-UHFFFAOYSA-N
XLogP2.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate (CID 154772001) is tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate is Cc1ncc(C#CCN2CCCC(NC(=O)OC(C)(C)C)C2)c(C)n1.
What is the InChIKey of tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate?
The InChIKey is KVUAEJWMONLTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-14-16(12-20-15(2)21-14)8-6-10-23-11-7-9-17(13-23)22-18(24)25-19(3,4)5/h12,17H,7,9-11,13H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate has a molecular weight of 344.46 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(2,4-dimethylpyrimidin-5-yl)prop-2-ynyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 154772001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).