tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate

C18H21N7O2 — CID 172562971

IUPACtert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ncnn1-c1cc(-c2ccccn2)ncn1
InChIInChI=1S/C18H21N7O2/c1-12(24-17(26)27-18(2,3)4)16-22-11-23-25(16)15-9-14(20-10-21-15)13-7-5-6-8-19-13/h5-12H,1-4H3,(H,24,26)
InChIKeyBKGBJNNDDYFMCP-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.70
Rot. Bonds4

About tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate

tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate (PubChem CID 172562971) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate
PubChem CID172562971
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Nametert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ncnn1-c1cc(-c2ccccn2)ncn1
InChIInChI=1S/C18H21N7O2/c1-12(24-17(26)27-18(2,3)4)16-22-11-23-25(16)15-9-14(20-10-21-15)13-7-5-6-8-19-13/h5-12H,1-4H3,(H,24,26)
InChIKeyBKGBJNNDDYFMCP-UHFFFAOYSA-N
XLogP2.70
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate with MolForge

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Related Compounds

N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 172562978
tert-butyl N-[(1R)-1-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
CID 169107885
tert-butyl N-[1-(3-hydroxy-2-pyridinyl)ethyl]carbamate
CID 140527519
tert-butyl N-[1-(3-pyridin-2-yl-1,6-naphthyridin-2-yl)ethyl]carbamate;1-(3-pyridin-2-yl-1,6-naphthyridin-2-yl)ethanamine
CID 161269157
3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid
CID 135017164
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
tert-butyl N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamate
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CID 70974235
tert-butyl N-[(1S)-1-[4-(ethylcarbamoyl)-6-fluoro-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
CID 59634688
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 126849473
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate (CID 172562971) is tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ncnn1-c1cc(-c2ccccn2)ncn1.
What is the InChIKey of tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate?
The InChIKey is BKGBJNNDDYFMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-12(24-17(26)27-18(2,3)4)16-22-11-23-25(16)15-9-14(20-10-21-15)13-7-5-6-8-19-13/h5-12H,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate?
tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate has a molecular weight of 367.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]carbamate is sourced from PubChem (CID 172562971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).