tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate

C20H22N6O3 — CID 176851074

IUPACtert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate
SMILESCOc1ccnc(-c2nnc(-c3ccc(NC(=O)OC(C)(C)C)cc3)nn2)c1C
InChIInChI=1S/C20H22N6O3/c1-12-15(28-5)10-11-21-16(12)18-25-23-17(24-26-18)13-6-8-14(9-7-13)22-19(27)29-20(2,3)4/h6-11H,1-5H3,(H,22,27)
InChIKeyQEXSXLTVTWJYLM-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate

tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate (PubChem CID 176851074) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate
PubChem CID176851074
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Nametert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate
SMILESCOc1ccnc(-c2nnc(-c3ccc(NC(=O)OC(C)(C)C)cc3)nn2)c1C
InChIInChI=1S/C20H22N6O3/c1-12-15(28-5)10-11-21-16(12)18-25-23-17(24-26-18)13-6-8-14(9-7-13)22-19(27)29-20(2,3)4/h6-11H,1-5H3,(H,22,27)
InChIKeyQEXSXLTVTWJYLM-UHFFFAOYSA-N
XLogP3.66
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate (CID 176851074) is tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate is COc1ccnc(-c2nnc(-c3ccc(NC(=O)OC(C)(C)C)cc3)nn2)c1C.
What is the InChIKey of tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate?
The InChIKey is QEXSXLTVTWJYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-12-15(28-5)10-11-21-16(12)18-25-23-17(24-26-18)13-6-8-14(9-7-13)22-19(27)29-20(2,3)4/h6-11H,1-5H3,(H,22,27).
What are the key properties of tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate?
tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate has a molecular weight of 394.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-(4-methoxy-3-methyl-2-pyridinyl)-1,2,4,5-tetrazin-3-yl]phenyl]carbamate is sourced from PubChem (CID 176851074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).