1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione

C12H9BrN4O3 — CID 79999044

IUPAC1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione
SMILESNc1cccc2oc(Cn3cc(Br)c(=O)[nH]c3=O)nc12
InChIInChI=1S/C12H9BrN4O3/c13-6-4-17(12(19)16-11(6)18)5-9-15-10-7(14)2-1-3-8(10)20-9/h1-4H,5,14H2,(H,16,18,19)
InChIKeyDKCIBUFQTJTXPL-UHFFFAOYSA-N
MW337.13 g/mol
LogP1.07
Rot. Bonds2

About 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione

1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione (PubChem CID 79999044) has the molecular formula C12H9BrN4O3 and a molecular weight of 337.13 g/mol. Its IUPAC name is 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione
PubChem CID79999044
Molecular FormulaC12H9BrN4O3
Molecular Weight337.13 g/mol
Exact Mass335.99
IUPAC Name1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione
SMILESNc1cccc2oc(Cn3cc(Br)c(=O)[nH]c3=O)nc12
InChIInChI=1S/C12H9BrN4O3/c13-6-4-17(12(19)16-11(6)18)5-9-15-10-7(14)2-1-3-8(10)20-9/h1-4H,5,14H2,(H,16,18,19)
InChIKeyDKCIBUFQTJTXPL-UHFFFAOYSA-N
XLogP1.07
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 51.07
H-Bond Donors ≤ 52
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 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione?
The IUPAC name of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione (CID 79999044) is 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione is Nc1cccc2oc(Cn3cc(Br)c(=O)[nH]c3=O)nc12.
What is the InChIKey of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione?
The InChIKey is DKCIBUFQTJTXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O3/c13-6-4-17(12(19)16-11(6)18)5-9-15-10-7(14)2-1-3-8(10)20-9/h1-4H,5,14H2,(H,16,18,19).
What are the key properties of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione?
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione has a molecular weight of 337.13 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-5-bromopyrimidine-2,4-dione is sourced from PubChem (CID 79999044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).