5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine

C12H15BrN4S — CID 54964038

IUPAC5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine
SMILESCc1nc(C)c(C(C)Nc2ncc(Br)cc2N)s1
InChIInChI=1S/C12H15BrN4S/c1-6-11(18-8(3)16-6)7(2)17-12-10(14)4-9(13)5-15-12/h4-5,7H,14H2,1-3H3,(H,15,17)
InChIKeyITBQJWVDDANNPE-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.67
Rot. Bonds3

About 5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine

5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine (PubChem CID 54964038) has the molecular formula C12H15BrN4S and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine
PubChem CID54964038
Molecular FormulaC12H15BrN4S
Molecular Weight327.25 g/mol
Exact Mass326.02
IUPAC Name5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine
SMILESCc1nc(C)c(C(C)Nc2ncc(Br)cc2N)s1
InChIInChI=1S/C12H15BrN4S/c1-6-11(18-8(3)16-6)7(2)17-12-10(14)4-9(13)5-15-12/h4-5,7H,14H2,1-3H3,(H,15,17)
InChIKeyITBQJWVDDANNPE-UHFFFAOYSA-N
XLogP3.67
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine?
The IUPAC name of 5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine (CID 54964038) is 5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine.
What is the SMILES notation for 5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine?
The canonical SMILES for 5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine is Cc1nc(C)c(C(C)Nc2ncc(Br)cc2N)s1.
What is the InChIKey of 5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine?
The InChIKey is ITBQJWVDDANNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4S/c1-6-11(18-8(3)16-6)7(2)17-12-10(14)4-9(13)5-15-12/h4-5,7H,14H2,1-3H3,(H,15,17).
What are the key properties of 5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine?
5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine has a molecular weight of 327.25 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyridine-2,3-diamine is sourced from PubChem (CID 54964038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).