tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate

C17H23N3O3 — CID 122658808

IUPACtert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC#Cc1nc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)ccc1C
InChIInChI=1S/C17H23N3O3/c1-8-13-11(2)9-10-14(18-13)19-15(21)12(3)20(7)16(22)23-17(4,5)6/h1,9-10,12H,2-7H3,(H,18,19,21)
InChIKeyUDBVYSIODFZFEB-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.57
Rot. Bonds3

About tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 122658808) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID122658808
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC#Cc1nc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)ccc1C
InChIInChI=1S/C17H23N3O3/c1-8-13-11(2)9-10-14(18-13)19-15(21)12(3)20(7)16(22)23-17(4,5)6/h1,9-10,12H,2-7H3,(H,18,19,21)
InChIKeyUDBVYSIODFZFEB-UHFFFAOYSA-N
XLogP2.57
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 122658808) is tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate is C#Cc1nc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)ccc1C.
What is the InChIKey of tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is UDBVYSIODFZFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-8-13-11(2)9-10-14(18-13)19-15(21)12(3)20(7)16(22)23-17(4,5)6/h1,9-10,12H,2-7H3,(H,18,19,21).
What are the key properties of tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 317.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(6-ethynyl-5-methyl-2-pyridinyl)amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 122658808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).