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

C12H12N4O3 — CID 79964488

IUPAC3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(Cc2nc3cc(N)ccc3o2)C1=O
InChIInChI=1S/C12H12N4O3/c1-15-6-11(17)16(12(15)18)5-10-14-8-4-7(13)2-3-9(8)19-10/h2-4H,5-6,13H2,1H3
InChIKeySLUWCKKCYONVJJ-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.80
Rot. Bonds2

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

3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione (PubChem CID 79964488) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione
PubChem CID79964488
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(Cc2nc3cc(N)ccc3o2)C1=O
InChIInChI=1S/C12H12N4O3/c1-15-6-11(17)16(12(15)18)5-10-14-8-4-7(13)2-3-9(8)19-10/h2-4H,5-6,13H2,1H3
InChIKeySLUWCKKCYONVJJ-UHFFFAOYSA-N
XLogP0.80
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
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

3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 79963974
2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79964558
3-[(6-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione
CID 79995104
4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazine-2,6-dione
CID 79965003
2-[4-[(5-amino-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]ethanol
CID 79964992
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 79972147
4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one
CID 79964822
1-[(6-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpyrrolidine-2,5-dione
CID 79996077
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79959773
2-[(3-methylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79973306
1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione
CID 79964658
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 79964659

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione (CID 79964488) is 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione is CN1CC(=O)N(Cc2nc3cc(N)ccc3o2)C1=O.
What is the InChIKey of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione?
The InChIKey is SLUWCKKCYONVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-15-6-11(17)16(12(15)18)5-10-14-8-4-7(13)2-3-9(8)19-10/h2-4H,5-6,13H2,1H3.
What are the key properties of 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione?
3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 260.25 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3-benzoxazol-2-yl)methyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 79964488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).