N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine

C16H13BrN4O — CID 139466205

IUPACN-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine
SMILESBrc1cccc(Nc2ncnc3ccc4c(c23)OCCN4)c1
InChIInChI=1S/C16H13BrN4O/c17-10-2-1-3-11(8-10)21-16-14-12(19-9-20-16)4-5-13-15(14)22-7-6-18-13/h1-5,8-9,18H,6-7H2,(H,19,20,21)
InChIKeyVWIVCSDSUXLBBD-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.94
Rot. Bonds2

About N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine

N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine (PubChem CID 139466205) has the molecular formula C16H13BrN4O and a molecular weight of 357.21 g/mol. Its IUPAC name is N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine
PubChem CID139466205
Molecular FormulaC16H13BrN4O
Molecular Weight357.21 g/mol
Exact Mass356.03
IUPAC NameN-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine
SMILESBrc1cccc(Nc2ncnc3ccc4c(c23)OCCN4)c1
InChIInChI=1S/C16H13BrN4O/c17-10-2-1-3-11(8-10)21-16-14-12(19-9-20-16)4-5-13-15(14)22-7-6-18-13/h1-5,8-9,18H,6-7H2,(H,19,20,21)
InChIKeyVWIVCSDSUXLBBD-UHFFFAOYSA-N
XLogP3.94
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
The IUPAC name of N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine (CID 139466205) is N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine.
What is the SMILES notation for N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
The canonical SMILES for N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine is Brc1cccc(Nc2ncnc3ccc4c(c23)OCCN4)c1.
What is the InChIKey of N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
The InChIKey is VWIVCSDSUXLBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O/c17-10-2-1-3-11(8-10)21-16-14-12(19-9-20-16)4-5-13-15(14)22-7-6-18-13/h1-5,8-9,18H,6-7H2,(H,19,20,21).
What are the key properties of N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine has a molecular weight of 357.21 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine is sourced from PubChem (CID 139466205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).