6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine

C12H9BrN4O — CID 58909722

IUPAC6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine
SMILESC1C(=NC2=C(N=CN=C2O1)N)C3=CC=C(C=C3)Br
InChIInChI=1S/C12H9BrN4O/c13-8-3-1-7(2-4-8)9-5-18-12-10(17-9)11(14)15-6-16-12/h1-4,6H,5H2,(H2,14,15,16)
InChIKeyUABHCIXZQAIZJC-UHFFFAOYSA-N
MW305.13 g/mol
LogP2.10
Rot. Bonds1

About 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine

6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine (PubChem CID 58909722) has the molecular formula C12H9BrN4O and a molecular weight of 305.13 g/mol. Its IUPAC name is 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine.

Molecular Properties

Compound Name6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine
PubChem CID58909722
Molecular FormulaC12H9BrN4O
Molecular Weight305.13 g/mol
Exact Mass304.00
IUPAC Name6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine
SMILESC1C(=NC2=C(N=CN=C2O1)N)C3=CC=C(C=C3)Br
InChIInChI=1S/C12H9BrN4O/c13-8-3-1-7(2-4-8)9-5-18-12-10(17-9)11(14)15-6-16-12/h1-4,6H,5H2,(H2,14,15,16)
InChIKeyUABHCIXZQAIZJC-UHFFFAOYSA-N
XLogP2.10
TPSA73.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity330

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine?
The IUPAC name of 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine (CID 58909722) is 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine.
What is the SMILES notation for 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine?
The canonical SMILES for 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine is C1C(=NC2=C(N=CN=C2O1)N)C3=CC=C(C=C3)Br.
What is the InChIKey of 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine?
The InChIKey is UABHCIXZQAIZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c13-8-3-1-7(2-4-8)9-5-18-12-10(17-9)11(14)15-6-16-12/h1-4,6H,5H2,(H2,14,15,16).
What are the key properties of 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine?
6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine has a molecular weight of 305.13 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazin-4-amine is sourced from PubChem (CID 58909722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).