6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine

C12H10BrN5O — CID 58909584

IUPAC6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine
SMILESNc1nc(N)c2c(n1)OCC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C12H10BrN5O/c13-7-3-1-6(2-4-7)8-5-19-11-9(16-8)10(14)17-12(15)18-11/h1-4H,5H2,(H4,14,15,17,18)
InChIKeyKOAPHIOXQDYMBI-UHFFFAOYSA-N
MW320.15 g/mol
LogP1.92
Rot. Bonds1

About 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine

6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine (PubChem CID 58909584) has the molecular formula C12H10BrN5O and a molecular weight of 320.15 g/mol. Its IUPAC name is 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine
PubChem CID58909584
Molecular FormulaC12H10BrN5O
Molecular Weight320.15 g/mol
Exact Mass319.01
IUPAC Name6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine
SMILESNc1nc(N)c2c(n1)OCC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C12H10BrN5O/c13-7-3-1-6(2-4-7)8-5-19-11-9(16-8)10(14)17-12(15)18-11/h1-4H,5H2,(H4,14,15,17,18)
InChIKeyKOAPHIOXQDYMBI-UHFFFAOYSA-N
XLogP1.92
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine?
The IUPAC name of 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine (CID 58909584) is 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine.
What is the SMILES notation for 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine?
The canonical SMILES for 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine is Nc1nc(N)c2c(n1)OCC(c1ccc(Br)cc1)=N2.
What is the InChIKey of 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine?
The InChIKey is KOAPHIOXQDYMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O/c13-7-3-1-6(2-4-7)8-5-19-11-9(16-8)10(14)17-12(15)18-11/h1-4H,5H2,(H4,14,15,17,18).
What are the key properties of 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine?
6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine has a molecular weight of 320.15 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-7H-pyrimido[4,5-b][1,4]oxazine-2,4-diamine is sourced from PubChem (CID 58909584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).