tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate

C12H16BrN5O3 — CID 123430572

IUPACtert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)NC(=O)c1cc(Br)cnc1N
InChIInChI=1S/C12H16BrN5O3/c1-12(2,3)21-11(20)18-10(15)17-9(19)7-4-6(13)5-16-8(7)14/h4-5H,1-3H3,(H2,14,16)(H3,15,17,18,19,20)
InChIKeyHARXQRKQDVKRBX-UHFFFAOYSA-N
MW358.20 g/mol
LogP1.41
Rot. Bonds1

About tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate

tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate (PubChem CID 123430572) has the molecular formula C12H16BrN5O3 and a molecular weight of 358.20 g/mol. Its IUPAC name is tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate
PubChem CID123430572
Molecular FormulaC12H16BrN5O3
Molecular Weight358.20 g/mol
Exact Mass357.04
IUPAC Nametert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)NC(=O)c1cc(Br)cnc1N
InChIInChI=1S/C12H16BrN5O3/c1-12(2,3)21-11(20)18-10(15)17-9(19)7-4-6(13)5-16-8(7)14/h4-5H,1-3H3,(H2,14,16)(H3,15,17,18,19,20)
InChIKeyHARXQRKQDVKRBX-UHFFFAOYSA-N
XLogP1.41
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate (CID 123430572) is tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate is CC(C)(C)OC(=O)N=C(N)NC(=O)c1cc(Br)cnc1N.
What is the InChIKey of tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate?
The InChIKey is HARXQRKQDVKRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O3/c1-12(2,3)21-11(20)18-10(15)17-9(19)7-4-6(13)5-16-8(7)14/h4-5H,1-3H3,(H2,14,16)(H3,15,17,18,19,20).
What are the key properties of tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate?
tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate has a molecular weight of 358.20 g/mol, XLogP of 1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[(2-amino-5-bromopyridine-3-carbonyl)amino]methylidene]carbamate is sourced from PubChem (CID 123430572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).