tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C13H19N5O3 — CID 163259780

IUPACtert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(C)c1c(C(=O)OC(C)(C)C)cnc2nc(N)nn12
InChIInChI=1S/C13H19N5O3/c1-7(20-5)9-8(10(19)21-13(2,3)4)6-15-12-16-11(14)17-18(9)12/h6-7H,1-5H3,(H2,14,17)
InChIKeyNBPGGXRNRMKXMX-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.37
Rot. Bonds3

About tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 163259780) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID163259780
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Nametert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOC(C)c1c(C(=O)OC(C)(C)C)cnc2nc(N)nn12
InChIInChI=1S/C13H19N5O3/c1-7(20-5)9-8(10(19)21-13(2,3)4)6-15-12-16-11(14)17-18(9)12/h6-7H,1-5H3,(H2,14,17)
InChIKeyNBPGGXRNRMKXMX-UHFFFAOYSA-N
XLogP1.37
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 142343536
methyl 7-amino-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 28935045
tert-butyl 2,5-diaminopyridine-3-carboxylate
CID 133055490
tert-butyl 5-amino-1,2-oxazole-4-carboxylate
CID 131213702
2-(difluoromethoxy)-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 142491553
2-amino-7-methoxycarbonyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59461318
4-amino-3-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-2-carboxylic acid
CID 175130774
tert-butyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 172818314
tert-butyl 2-amino-5-fluoropyridine-3-carboxylate
CID 133055354
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009
2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
CID 44558094
7-methyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 84685593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 163259780) is tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(C)c1c(C(=O)OC(C)(C)C)cnc2nc(N)nn12.
What is the InChIKey of tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NBPGGXRNRMKXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-7(20-5)9-8(10(19)21-13(2,3)4)6-15-12-16-11(14)17-18(9)12/h6-7H,1-5H3,(H2,14,17).
What are the key properties of tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-7-(1-methoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 163259780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).