[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C12H16BrN3O3 — CID 130299536

IUPAC[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCC(C)C(C(=O)Nc1cccc(Br)n1)N(C)C(=O)O
InChIInChI=1S/C12H16BrN3O3/c1-7(2)10(16(3)12(18)19)11(17)15-9-6-4-5-8(13)14-9/h4-7,10H,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyYMHAIFBBCDCZHU-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.42
Rot. Bonds4

About [1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 130299536) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is [1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID130299536
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCC(C)C(C(=O)Nc1cccc(Br)n1)N(C)C(=O)O
InChIInChI=1S/C12H16BrN3O3/c1-7(2)10(16(3)12(18)19)11(17)15-9-6-4-5-8(13)14-9/h4-7,10H,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyYMHAIFBBCDCZHU-UHFFFAOYSA-N
XLogP2.42
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(6-bromo-2-pyridinyl)-3-methylbutanamide
CID 130299804
N-(6-bromo-2-pyridinyl)-2-methylpentanamide
CID 43520555
[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 175278200
2-amino-N-(6-bromo-2-pyridinyl)butanamide;hydrochloride
CID 126623961
N-(6-bromo-2-pyridinyl)propanamide
CID 43520454
tert-butyl N-[(2S)-1-[(6-bromo-2-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 130325015
N-(6-bromo-2-pyridinyl)benzamide
CID 43520453
N-(6-bromo-2-pyridinyl)-3-(propan-2-ylamino)propanamide
CID 130299737
N-(6-bromo-2-pyridinyl)-2-ethylhexanamide
CID 43520540
butyl N-[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 172825180
2-[(6-bromo-2-pyridinyl)amino]-3-methylbutanamide
CID 106346848
tert-butyl N-[2-[(6-bromo-2-pyridinyl)amino]-2-oxoethyl]-N-methylcarbamate
CID 130300245

Frequently Asked Questions

What is the IUPAC name of [1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 130299536) is [1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is CC(C)C(C(=O)Nc1cccc(Br)n1)N(C)C(=O)O.
What is the InChIKey of [1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is YMHAIFBBCDCZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-7(2)10(16(3)12(18)19)11(17)15-9-6-4-5-8(13)14-9/h4-7,10H,1-3H3,(H,18,19)(H,14,15,17).
What are the key properties of [1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 330.18 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 130299536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).