3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one

C13H11BrN4O2 — CID 79972147

IUPAC3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nc3cc(N)ccc3o2)c(=O)c1Br
InChIInChI=1S/C13H11BrN4O2/c1-7-12(14)13(19)18(6-16-7)5-11-17-9-4-8(15)2-3-10(9)20-11/h2-4,6H,5,15H2,1H3
InChIKeyZVGNERCASJJYQB-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.09
Rot. Bonds2

About 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one

3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one (PubChem CID 79972147) has the molecular formula C13H11BrN4O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
PubChem CID79972147
Molecular FormulaC13H11BrN4O2
Molecular Weight335.16 g/mol
Exact Mass334.01
IUPAC Name3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2nc3cc(N)ccc3o2)c(=O)c1Br
InChIInChI=1S/C13H11BrN4O2/c1-7-12(14)13(19)18(6-16-7)5-11-17-9-4-8(15)2-3-10(9)20-11/h2-4,6H,5,15H2,1H3
InChIKeyZVGNERCASJJYQB-UHFFFAOYSA-N
XLogP2.09
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one (CID 79972147) is 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one is Cc1ncn(Cc2nc3cc(N)ccc3o2)c(=O)c1Br.
What is the InChIKey of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one?
The InChIKey is ZVGNERCASJJYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2/c1-7-12(14)13(19)18(6-16-7)5-11-17-9-4-8(15)2-3-10(9)20-11/h2-4,6H,5,15H2,1H3.
What are the key properties of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one?
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one has a molecular weight of 335.16 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one is sourced from PubChem (CID 79972147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).