6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione

C7H8BrN3O4 — CID 1201461

IUPAC6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCn1c(CBr)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C7H8BrN3O4/c1-9-4(3-8)5(11(14)15)6(12)10(2)7(9)13/h3H2,1-2H3
InChIKeyGLFFGHBZVNCINL-UHFFFAOYSA-N
MW278.06 g/mol
LogP-0.11
Rot. Bonds2

About 6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione

6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione (PubChem CID 1201461) has the molecular formula C7H8BrN3O4 and a molecular weight of 278.06 g/mol. Its IUPAC name is 6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione
PubChem CID1201461
Molecular FormulaC7H8BrN3O4
Molecular Weight278.06 g/mol
Exact Mass276.97
IUPAC Name6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione
SMILESCn1c(CBr)c([N+](=O)[O-])c(=O)n(C)c1=O
InChIInChI=1S/C7H8BrN3O4/c1-9-4(3-8)5(11(14)15)6(12)10(2)7(9)13/h3H2,1-2H3
InChIKeyGLFFGHBZVNCINL-UHFFFAOYSA-N
XLogP-0.11
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.06
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Nitro-1,3,6-trimethyluracil
CID 750369
1,3-Diethyl-6-methyl-5-nitrouracil
CID 4280150
3,6-Dimethyl-5-nitropyrimidine-2,4(1H,3H)-dione
CID 10035315
1,6-Dimethyl-5-nitrouracil
CID 13613066
6-Difluoromethyl-1,3-dimethyl-5-nitro-1H-pyrimidine-2,4-dione
CID 99986037
6-methyl-5-nitro-1,3-dipropyl-1H-pyrimidine-2,4-dione
CID 10037989
1-Butyl-3,6-dimethyl-5-nitro-1H-pyrimidine-2,4-dione
CID 15485643
3,6-dimethyl-5-nitro-1-propyl-1H-pyrimidine-2,4-dione
CID 22325572
6-bromomethyl-5-nitro-1-propyl-2,4(1H,3H)-pyrimidindione
CID 23113324
6-Methyl-5-nitro-1-ethyl-3-propyl-1,3-dihydropyrimidine-2,4-dione
CID 59833620
1,6-Dimethyl-5-nitro-3-propylpyrimidine-2,4(1H,3H)-dione
CID 71362817
3-Ethyl-1,6-dimethyl-5-nitropyrimidine-2,4-dione
CID 87724958

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione (CID 1201461) is 6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione is Cn1c(CBr)c([N+](=O)[O-])c(=O)n(C)c1=O.
What is the InChIKey of 6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is GLFFGHBZVNCINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O4/c1-9-4(3-8)5(11(14)15)6(12)10(2)7(9)13/h3H2,1-2H3.
What are the key properties of 6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione?
6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 278.06 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-1,3-dimethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 1201461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).