methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate

C12H10BrN3O2 — CID 114222382

IUPACmethyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Nc2cncc(Br)c2)c1
InChIInChI=1S/C12H10BrN3O2/c1-18-12(17)8-2-3-15-11(4-8)16-10-5-9(13)6-14-7-10/h2-7H,1H3,(H,15,16)
InChIKeyTXAYNKWCENZHJU-UHFFFAOYSA-N
MW308.14 g/mol
LogP2.77
Rot. Bonds3

About methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate

methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate (PubChem CID 114222382) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.14 g/mol. Its IUPAC name is methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate
PubChem CID114222382
Molecular FormulaC12H10BrN3O2
Molecular Weight308.14 g/mol
Exact Mass307.00
IUPAC Namemethyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Nc2cncc(Br)c2)c1
InChIInChI=1S/C12H10BrN3O2/c1-18-12(17)8-2-3-15-11(4-8)16-10-5-9(13)6-14-7-10/h2-7H,1H3,(H,15,16)
InChIKeyTXAYNKWCENZHJU-UHFFFAOYSA-N
XLogP2.77
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate
CID 114075085
methyl 2-(3-methoxyanilino)pyridine-4-carboxylate
CID 68663874
methyl 2-(2-bromo-5-methylanilino)pyridine-4-carboxylate
CID 114075074
methyl 2-(2-bromo-5-iodoanilino)pyridine-4-carboxylate
CID 114260440
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
2-(3-bromoanilino)-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 109166839
methyl 3-[[4-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109176715
methyl 2-(trideuteriomethylamino)pyridine-4-carboxylate
CID 155292007
methyl 2-(propanoylamino)pyridine-4-carboxylate
CID 67508364
2-[(4-methoxycarbonyl-2-pyridinyl)amino]acetic acid
CID 83834716
methyl 3-[[4-(4-acetylpiperazine-1-carbonyl)-2-pyridinyl]amino]benzoate
CID 109169096
methyl 2-(1-bromoethylcarbamoylamino)pyridine-4-carboxylate
CID 143854974

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate (CID 114222382) is methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate is COC(=O)c1ccnc(Nc2cncc(Br)c2)c1.
What is the InChIKey of methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate?
The InChIKey is TXAYNKWCENZHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c1-18-12(17)8-2-3-15-11(4-8)16-10-5-9(13)6-14-7-10/h2-7H,1H3,(H,15,16).
What are the key properties of methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate?
methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate has a molecular weight of 308.14 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate is sourced from PubChem (CID 114222382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).