6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine

C15H15BrN4O — CID 106370004

IUPAC6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine
SMILESCc1nc(CNc2c(N)cnc3ccc(Br)cc23)oc1C
InChIInChI=1S/C15H15BrN4O/c1-8-9(2)21-14(20-8)7-19-15-11-5-10(16)3-4-13(11)18-6-12(15)17/h3-6H,7,17H2,1-2H3,(H,18,19)
InChIKeyLXSRGZALTOOFEE-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.80
Rot. Bonds3

About 6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine

6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine (PubChem CID 106370004) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine.

Molecular Properties

Compound Name6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine
PubChem CID106370004
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine
SMILESCc1nc(CNc2c(N)cnc3ccc(Br)cc23)oc1C
InChIInChI=1S/C15H15BrN4O/c1-8-9(2)21-14(20-8)7-19-15-11-5-10(16)3-4-13(11)18-6-12(15)17/h3-6H,7,17H2,1-2H3,(H,18,19)
InChIKeyLXSRGZALTOOFEE-UHFFFAOYSA-N
XLogP3.80
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine?
The IUPAC name of 6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine (CID 106370004) is 6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine.
What is the SMILES notation for 6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine?
The canonical SMILES for 6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine is Cc1nc(CNc2c(N)cnc3ccc(Br)cc23)oc1C.
What is the InChIKey of 6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine?
The InChIKey is LXSRGZALTOOFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c1-8-9(2)21-14(20-8)7-19-15-11-5-10(16)3-4-13(11)18-6-12(15)17/h3-6H,7,17H2,1-2H3,(H,18,19).
What are the key properties of 6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine?
6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine has a molecular weight of 347.22 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]quinoline-3,4-diamine is sourced from PubChem (CID 106370004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).