1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one

C9H12BrN3O2 — CID 131076766

IUPAC1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one
SMILESCN1CCCN(Cc2cc(Br)no2)C1=O
InChIInChI=1S/C9H12BrN3O2/c1-12-3-2-4-13(9(12)14)6-7-5-8(10)11-15-7/h5H,2-4,6H2,1H3
InChIKeyNAQIFFKOUBUFCX-UHFFFAOYSA-N
MW274.12 g/mol
LogP1.69
Rot. Bonds2

About 1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one

1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one (PubChem CID 131076766) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one
PubChem CID131076766
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one
SMILESCN1CCCN(Cc2cc(Br)no2)C1=O
InChIInChI=1S/C9H12BrN3O2/c1-12-3-2-4-13(9(12)14)6-7-5-8(10)11-15-7/h5H,2-4,6H2,1H3
InChIKeyNAQIFFKOUBUFCX-UHFFFAOYSA-N
XLogP1.69
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[(2-propan-2-ylpyrrolidin-1-yl)methyl]-1,2-oxazole
CID 130673415
1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,3-diazinan-2-one
CID 59011747
4-[(3-bromo-1,2-oxazol-5-yl)methyl]-2,3-dimethylmorpholine
CID 130877507
1-(3-chloropropyl)-3-methyl-1,3-diazinan-2-one
CID 130722720
1-(2-aminopropyl)-3-methyl-1,3-diazinan-2-one
CID 83816294
5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397847
1-(2-hydroxy-2-methylpropyl)-3-methyl-1,3-diazinan-2-one
CID 83817589
5-[(2,5-dioxo-4-propylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 79937560
3-[(3-bromo-1,2-oxazol-5-yl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 131219281
2-(3-methyl-2-oxo-1,3-diazinan-1-yl)ethanesulfonyl chloride
CID 23566514
3-(3-bromo-1,2-oxazol-5-yl)propanal
CID 87347954
2-methyl-N-[[5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine
CID 62419602

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one?
The IUPAC name of 1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one (CID 131076766) is 1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one?
The canonical SMILES for 1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one is CN1CCCN(Cc2cc(Br)no2)C1=O.
What is the InChIKey of 1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one?
The InChIKey is NAQIFFKOUBUFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-12-3-2-4-13(9(12)14)6-7-5-8(10)11-15-7/h5H,2-4,6H2,1H3.
What are the key properties of 1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one?
1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one has a molecular weight of 274.12 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-1,2-oxazol-5-yl)methyl]-3-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 131076766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).