4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one

C12H11BrN4O5 — CID 139230096

IUPAC4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one
SMILESCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])=C1CBr
InChIInChI=1S/C12H11BrN4O5/c1-15-9(6-13)11(17(21)22)10(14-12(15)18)7-3-2-4-8(5-7)16(19)20/h2-5,10H,6H2,1H3,(H,14,18)
InChIKeyMURCNKNJUUOXIN-UHFFFAOYSA-N
MW371.15 g/mol
LogP2.17
Rot. Bonds4

About 4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one

4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one (PubChem CID 139230096) has the molecular formula C12H11BrN4O5 and a molecular weight of 371.15 g/mol. Its IUPAC name is 4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one
PubChem CID139230096
Molecular FormulaC12H11BrN4O5
Molecular Weight371.15 g/mol
Exact Mass369.99
IUPAC Name4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one
SMILESCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])=C1CBr
InChIInChI=1S/C12H11BrN4O5/c1-15-9(6-13)11(17(21)22)10(14-12(15)18)7-3-2-4-8(5-7)16(19)20/h2-5,10H,6H2,1H3,(H,14,18)
InChIKeyMURCNKNJUUOXIN-UHFFFAOYSA-N
XLogP2.17
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 3-methyl-6-(3-nitrophenyl)-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 614484
3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 2831696
(6R)-3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 746944
1-methyl-4-(3-nitrophenyl)-6-(4-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5302407
ethyl (6R)-3-methyl-4-(morpholin-4-ylmethyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7354124
(6R)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 1480723
3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 3758611
(4R)-6-(4-ethylphenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7348344
(4R)-6-(4-fluorophenyl)-1-methyl-4-(3-nitrophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7348337
(4S)-6-[(E)-2-(dimethylamino)ethenyl]-5-nitro-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7036346
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
2-(3-nitrophenyl)-1-pentylimidazolidin-4-one
CID 84599243

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one?
The IUPAC name of 4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one (CID 139230096) is 4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one is CN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C([N+](=O)[O-])=C1CBr.
What is the InChIKey of 4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one?
The InChIKey is MURCNKNJUUOXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O5/c1-15-9(6-13)11(17(21)22)10(14-12(15)18)7-3-2-4-8(5-7)16(19)20/h2-5,10H,6H2,1H3,(H,14,18).
What are the key properties of 4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one?
4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one has a molecular weight of 371.15 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-methyl-5-nitro-6-(3-nitrophenyl)-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 139230096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).