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

C11H10N4O3 — CID 79995211

IUPAC3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione
SMILESNc1cccc2oc(CN3C(=O)CNC3=O)nc12
InChIInChI=1S/C11H10N4O3/c12-6-2-1-3-7-10(6)14-8(18-7)5-15-9(16)4-13-11(15)17/h1-3H,4-5,12H2,(H,13,17)
InChIKeyIAUFMNRODCBQBN-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.46
Rot. Bonds2

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

3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 79995211) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID79995211
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione
SMILESNc1cccc2oc(CN3C(=O)CNC3=O)nc12
InChIInChI=1S/C11H10N4O3/c12-6-2-1-3-7-10(6)14-8(18-7)5-15-9(16)4-13-11(15)17/h1-3H,4-5,12H2,(H,13,17)
InChIKeyIAUFMNRODCBQBN-UHFFFAOYSA-N
XLogP0.46
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tripeptide-based inhibitor, 14b
CID 9809309
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 2824070
Tripeptide-based inhibitor, 14c
CID 9960766
Ac-Ala-Pro-Val-(2-benzoxazole)
CID 44454029
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)thiourea
CID 1472997
2,2,2-trifluoro-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 1473012
2-Methyl-1,3-benzoxazol-6-amine
CID 590539
1,3-Benzoxazol-4-amine
CID 1482202
8-[4-(1,3-Benzoxazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 127049059
US20230295140, Example 17
CID 156778574
US20230295140, Example 20
CID 156778626
US20230295140, Example 44
CID 162496683

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione (CID 79995211) is 3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione is Nc1cccc2oc(CN3C(=O)CNC3=O)nc12.
What is the InChIKey of 3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is IAUFMNRODCBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c12-6-2-1-3-7-10(6)14-8(18-7)5-15-9(16)4-13-11(15)17/h1-3H,4-5,12H2,(H,13,17).
What are the key properties of 3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione?
3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 246.23 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 79995211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).