3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate

C12H17BrN4O2 — CID 176975771

IUPAC3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate
SMILESCC(C)(C#N)CNc1cc(Br)cnc1N.COC=O
InChIInChI=1S/C10H13BrN4.C2H4O2/c1-10(2,5-12)6-15-8-3-7(11)4-14-9(8)13;1-4-2-3/h3-4,15H,6H2,1-2H3,(H2,13,14);2H,1H3
InChIKeyRVQQIWPAZFYMAK-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.18
Rot. Bonds4

About 3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate

3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate (PubChem CID 176975771) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate.

Molecular Properties

Compound Name3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate
PubChem CID176975771
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate
SMILESCC(C)(C#N)CNc1cc(Br)cnc1N.COC=O
InChIInChI=1S/C10H13BrN4.C2H4O2/c1-10(2,5-12)6-15-8-3-7(11)4-14-9(8)13;1-4-2-3/h3-4,15H,6H2,1-2H3,(H2,13,14);2H,1H3
InChIKeyRVQQIWPAZFYMAK-UHFFFAOYSA-N
XLogP2.18
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-N-(cyclopropylmethyl)pyridine-2,3-diamine
CID 86652368
(2-amino-5-bromo-3-pyridinyl) formate
CID 121338216
ethyl N-(2-amino-5-bromo-3-pyridinyl)carbamate
CID 67086431
5-bromo-2,3-dimethylpyridine;methyl formate
CID 177034654
methyl (2S,3R)-3-[(2-amino-5-bromo-3-pyridinyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate
CID 178028206
5-bromo-3-N-(thiadiazol-5-ylmethyl)pyridine-2,3-diamine
CID 138522394
5-bromo-3-(methoxymethyl)pyridin-2-amine
CID 84682381
3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile
CID 115233763
5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile
CID 65255798
5-bromo-3-(3-methoxypyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 103538299
3-bromo-5-methylpyridine;methyl formate
CID 174794346
5-bromo-N-(2-cyano-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 113372044

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate?
The IUPAC name of 3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate (CID 176975771) is 3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate.
What is the SMILES notation for 3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate?
The canonical SMILES for 3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate is CC(C)(C#N)CNc1cc(Br)cnc1N.COC=O.
What is the InChIKey of 3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate?
The InChIKey is RVQQIWPAZFYMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4.C2H4O2/c1-10(2,5-12)6-15-8-3-7(11)4-14-9(8)13;1-4-2-3/h3-4,15H,6H2,1-2H3,(H2,13,14);2H,1H3.
What are the key properties of 3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate?
3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate has a molecular weight of 329.20 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-bromo-3-pyridinyl)amino]-2,2-dimethylpropanenitrile;methyl formate is sourced from PubChem (CID 176975771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).