5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione

C11H7BrClN3O4 — CID 63779276

IUPAC5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc([N+](=O)[O-])cc2Cl)cc1Br
InChIInChI=1S/C11H7BrClN3O4/c12-8-5-15(11(18)14-10(8)17)4-6-1-2-7(16(19)20)3-9(6)13/h1-3,5H,4H2,(H,14,17,18)
InChIKeyYMKTYYMKRFDWBM-UHFFFAOYSA-N
MW360.55 g/mol
LogP1.91
Rot. Bonds3

About 5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione

5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 63779276) has the molecular formula C11H7BrClN3O4 and a molecular weight of 360.55 g/mol. Its IUPAC name is 5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione
PubChem CID63779276
Molecular FormulaC11H7BrClN3O4
Molecular Weight360.55 g/mol
Exact Mass358.93
IUPAC Name5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc([N+](=O)[O-])cc2Cl)cc1Br
InChIInChI=1S/C11H7BrClN3O4/c12-8-5-15(11(18)14-10(8)17)4-6-1-2-7(16(19)20)3-9(6)13/h1-3,5H,4H2,(H,14,17,18)
InChIKeyYMKTYYMKRFDWBM-UHFFFAOYSA-N
XLogP1.91
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione
CID 66425169
5-bromo-1-[(2,5-dichlorophenyl)methyl]pyrimidine-2,4-dione
CID 65321201
5-bromo-1-[(3,4-dichlorophenyl)methyl]pyrimidine-2,4-dione
CID 55237113
2-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-triazine-3,5-dione
CID 134125289
5-bromo-1-[(2,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 63777458
1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione
CID 60734739
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585239
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 24757187
2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63488167
2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120907158

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione (CID 63779276) is 5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccc([N+](=O)[O-])cc2Cl)cc1Br.
What is the InChIKey of 5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is YMKTYYMKRFDWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3O4/c12-8-5-15(11(18)14-10(8)17)4-6-1-2-7(16(19)20)3-9(6)13/h1-3,5H,4H2,(H,14,17,18).
What are the key properties of 5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione?
5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 360.55 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 63779276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).