methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate

C12H16N6O2 — CID 68815562

IUPACmethyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate
SMILESCCC(C)Nc1cc(C(=O)OC)cc(-c2nn[nH]n2)n1
InChIInChI=1S/C12H16N6O2/c1-4-7(2)13-10-6-8(12(19)20-3)5-9(14-10)11-15-17-18-16-11/h5-7H,4H2,1-3H3,(H,13,14)(H,15,16,17,18)
InChIKeyUHHINKHZGOALTO-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.26
Rot. Bonds5

About methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate

methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate (PubChem CID 68815562) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate
PubChem CID68815562
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Namemethyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate
SMILESCCC(C)Nc1cc(C(=O)OC)cc(-c2nn[nH]n2)n1
InChIInChI=1S/C12H16N6O2/c1-4-7(2)13-10-6-8(12(19)20-3)5-9(14-10)11-15-17-18-16-11/h5-7H,4H2,1-3H3,(H,13,14)(H,15,16,17,18)
InChIKeyUHHINKHZGOALTO-UHFFFAOYSA-N
XLogP1.26
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(butan-2-ylamino)pyridine-4-carboxylate
CID 68814423
methyl 2-[[(2S)-butan-2-yl]amino]pyridine-4-carboxylate
CID 68814422
ethyl 2-[[(2S)-butan-2-yl]amino]-6-methoxypyridine-4-carboxylate
CID 68815378
2-(butan-2-ylamino)-6-chloropyridine-4-carboxylic acid
CID 21430349
2-(butan-2-ylamino)-6-propylsulfinylpyridine-4-carboxylic acid;methyl 2-(butan-2-ylamino)-6-propylsulfanylpyridine-4-carboxylate
CID 69333455
methyl 4-[[2-(butan-2-ylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165944
methyl 4-(butan-2-ylamino)pyrimidine-2-carboxylate
CID 66287417
6-(butan-2-ylamino)-N-(2H-tetrazol-5-yl)pyrazine-2-carboxamide
CID 14183505
methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate
CID 112933965
2-[[(2S)-butan-2-yl]amino]-6-(1,3-dioxan-2-yl)pyridine-4-carboxylic acid;methyl 2-chloro-6-ethenylpyridine-4-carboxylate
CID 87790790
2-(butan-2-ylamino)pyridine-4-carboxamide
CID 131204108
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate (CID 68815562) is methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate is CCC(C)Nc1cc(C(=O)OC)cc(-c2nn[nH]n2)n1.
What is the InChIKey of methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate?
The InChIKey is UHHINKHZGOALTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-4-7(2)13-10-6-8(12(19)20-3)5-9(14-10)11-15-17-18-16-11/h5-7H,4H2,1-3H3,(H,13,14)(H,15,16,17,18).
What are the key properties of methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate?
methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate has a molecular weight of 276.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-ylamino)-6-(2H-tetrazol-5-yl)pyridine-4-carboxylate is sourced from PubChem (CID 68815562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).