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

C19H20N6O2 — CID 159916711

IUPACtert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N)ccc1-c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C19H20N6O2/c1-19(2,3)27-18(26)21-15-11-13(20)9-10-14(15)17-24-22-16(23-25-17)12-7-5-4-6-8-12/h4-11H,20H2,1-3H3,(H,21,26)
InChIKeyYYWRFVOGFZEDOH-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.53
Rot. Bonds3

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

tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate (PubChem CID 159916711) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate
PubChem CID159916711
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Nametert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N)ccc1-c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C19H20N6O2/c1-19(2,3)27-18(26)21-15-11-13(20)9-10-14(15)17-24-22-16(23-25-17)12-7-5-4-6-8-12/h4-11H,20H2,1-3H3,(H,21,26)
InChIKeyYYWRFVOGFZEDOH-UHFFFAOYSA-N
XLogP3.53
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
tert-butyl N-[5-amino-2-(4-aminophenyl)phenyl]carbamate
CID 68786363
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
CID 158823736
tert-butyl N-[5-amino-2-(2-methylbutan-2-yl)phenyl]carbamate
CID 126755429
tert-butyl N-(2-amino-4-phenyl-5-propylphenyl)carbamate
CID 91489697
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
(4-aminobenzoyl)imino-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]iminoazanium
CID 174836977
3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylfuran-2-carboxylic acid
CID 16655147

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate (CID 159916711) is tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(N)ccc1-c1nnc(-c2ccccc2)nn1.
What is the InChIKey of tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate?
The InChIKey is YYWRFVOGFZEDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-19(2,3)27-18(26)21-15-11-13(20)9-10-14(15)17-24-22-16(23-25-17)12-7-5-4-6-8-12/h4-11H,20H2,1-3H3,(H,21,26).
What are the key properties of tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate?
tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate has a molecular weight of 364.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)phenyl]carbamate is sourced from PubChem (CID 159916711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).