5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C12H11BrN2O3 — CID 114222421

IUPAC5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2cncc(Br)c2)cc1C(=O)O
InChIInChI=1S/C12H11BrN2O3/c1-7-11(12(16)17)3-10(18-7)6-15-9-2-8(13)4-14-5-9/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyVTYQPINLLWSIED-UHFFFAOYSA-N
MW311.14 g/mol
LogP3.06
Rot. Bonds4

About 5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 114222421) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID114222421
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNc2cncc(Br)c2)cc1C(=O)O
InChIInChI=1S/C12H11BrN2O3/c1-7-11(12(16)17)3-10(18-7)6-15-9-2-8(13)4-14-5-9/h2-5,15H,6H2,1H3,(H,16,17)
InChIKeyVTYQPINLLWSIED-UHFFFAOYSA-N
XLogP3.06
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-bromo-4-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103266448
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
2-[(5-bromo-3-pyridinyl)amino]acetic acid;hydrochloride
CID 131877177
2-methyl-5-[(3-methyl-5-nitroanilino)methyl]furan-3-carboxylic acid
CID 115981027
5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107805894
2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103230898
2-methyl-5-[[(6-methylpyridazin-3-yl)amino]methyl]furan-3-carboxylic acid
CID 114989475
2-methyl-5-[[(3-methylpyrazin-2-yl)amino]methyl]furan-3-carboxylic acid
CID 83063021
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
5-[(4-carbamoyl-3-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 81261708
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 103233603

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 114222421) is 5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNc2cncc(Br)c2)cc1C(=O)O.
What is the InChIKey of 5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is VTYQPINLLWSIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-7-11(12(16)17)3-10(18-7)6-15-9-2-8(13)4-14-5-9/h2-5,15H,6H2,1H3,(H,16,17).
What are the key properties of 5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 311.14 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-bromo-3-pyridinyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 114222421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).