5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione

C13H12BrCl2N3O2 — CID 107787985

IUPAC5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNc2ccc(Br)c(Cl)c2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C13H12BrCl2N3O2/c1-18-6-7(12(20)19(2)13(18)21)5-17-9-4-3-8(14)10(15)11(9)16/h3-4,6,17H,5H2,1-2H3
InChIKeyYPKYXDFWXKDTJU-UHFFFAOYSA-N
MW393.07 g/mol
LogP2.77
Rot. Bonds3

About 5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione

5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 107787985) has the molecular formula C13H12BrCl2N3O2 and a molecular weight of 393.07 g/mol. Its IUPAC name is 5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID107787985
Molecular FormulaC13H12BrCl2N3O2
Molecular Weight393.07 g/mol
Exact Mass390.95
IUPAC Name5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNc2ccc(Br)c(Cl)c2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C13H12BrCl2N3O2/c1-18-6-7(12(20)19(2)13(18)21)5-17-9-4-3-8(14)10(15)11(9)16/h3-4,6,17H,5H2,1-2H3
InChIKeyYPKYXDFWXKDTJU-UHFFFAOYSA-N
XLogP2.77
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.07
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 107787985) is 5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(CNc2ccc(Br)c(Cl)c2Cl)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is YPKYXDFWXKDTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2N3O2/c1-18-6-7(12(20)19(2)13(18)21)5-17-9-4-3-8(14)10(15)11(9)16/h3-4,6,17H,5H2,1-2H3.
What are the key properties of 5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 393.07 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 107787985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).