1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea

C12H7Br4N5O5S — CID 141066529

IUPAC1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea
SMILESO=C(Nc1ncc(Br)c(C(Br)(Br)Br)n1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H7Br4N5O5S/c13-6-5-17-10(18-9(6)12(14,15)16)19-11(22)20-27(25,26)8-4-2-1-3-7(8)21(23)24/h1-5H,(H2,17,18,19,20,22)
InChIKeyVITLUGLWTCMQDV-UHFFFAOYSA-N
MW652.90 g/mol
LogP3.95
Rot. Bonds4

About 1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea

1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea (PubChem CID 141066529) has the molecular formula C12H7Br4N5O5S and a molecular weight of 652.90 g/mol. Its IUPAC name is 1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea.

Molecular Properties

Compound Name1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea
PubChem CID141066529
Molecular FormulaC12H7Br4N5O5S
Molecular Weight652.90 g/mol
Exact Mass648.69
IUPAC Name1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea
SMILESO=C(Nc1ncc(Br)c(C(Br)(Br)Br)n1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H7Br4N5O5S/c13-6-5-17-10(18-9(6)12(14,15)16)19-11(22)20-27(25,26)8-4-2-1-3-7(8)21(23)24/h1-5H,(H2,17,18,19,20,22)
InChIKeyVITLUGLWTCMQDV-UHFFFAOYSA-N
XLogP3.95
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.90
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-6-methylpyrimidin-2-yl)-3-(2-nitrophenyl)sulfonylurea
CID 19864749
1-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-(8-nitronaphthalen-1-yl)sulfonylurea
CID 13103094
N-(5-bromo-4-methyl-2-pyridinyl)-2-nitrobenzenesulfonamide
CID 79736459
4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate
CID 155123526
N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 177397515
N-(3-bromo-4-fluorophenyl)-2-nitrobenzenesulfonamide
CID 115663224
N-(6-amino-3-pyridinyl)-2-nitrobenzenesulfonamide
CID 60790657
methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate
CID 177472836
1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 31075653
N-(6-bromo-2-methyl-3-pyridinyl)-2-nitrobenzenesulfonamide
CID 103907930
2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 819659
4-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-nitrophenyl)sulfonylpyrimidine-5-carboxamide
CID 110161706

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea?
The IUPAC name of 1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea (CID 141066529) is 1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea.
What is the SMILES notation for 1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea?
The canonical SMILES for 1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea is O=C(Nc1ncc(Br)c(C(Br)(Br)Br)n1)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea?
The InChIKey is VITLUGLWTCMQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br4N5O5S/c13-6-5-17-10(18-9(6)12(14,15)16)19-11(22)20-27(25,26)8-4-2-1-3-7(8)21(23)24/h1-5H,(H2,17,18,19,20,22).
What are the key properties of 1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea?
1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea has a molecular weight of 652.90 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(tribromomethyl)pyrimidin-2-yl]-3-(2-nitrophenyl)sulfonylurea is sourced from PubChem (CID 141066529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).