N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide

C19H14BrClN4O5S — CID 19119864

IUPACN-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)n2)c1
InChIInChI=1S/C19H14BrClN4O5S/c1-11-3-2-4-12(7-11)10-31(29,30)19-22-9-15(21)17(24-19)18(26)23-16-6-5-13(25(27)28)8-14(16)20/h2-9H,10H2,1H3,(H,23,26)
InChIKeyZTVRZOZKKNKQLI-UHFFFAOYSA-N
MW525.77 g/mol
LogP4.34
Rot. Bonds6

About N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide

N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide (PubChem CID 19119864) has the molecular formula C19H14BrClN4O5S and a molecular weight of 525.77 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
PubChem CID19119864
Molecular FormulaC19H14BrClN4O5S
Molecular Weight525.77 g/mol
Exact Mass523.96
IUPAC NameN-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)n2)c1
InChIInChI=1S/C19H14BrClN4O5S/c1-11-3-2-4-12(7-11)10-31(29,30)19-22-9-15(21)17(24-19)18(26)23-16-6-5-13(25(27)28)8-14(16)20/h2-9H,10H2,1H3,(H,23,26)
InChIKeyZTVRZOZKKNKQLI-UHFFFAOYSA-N
XLogP4.34
TPSA132.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.77
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119811
5-chloro-N-(2,3-dichlorophenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 6457019
5-chloro-N-[2-(3-fluoro-4-methylbenzoyl)-1-benzofuran-3-yl]-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119888
ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 23735991
(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39868233
5-chloro-2-ethylsulfonyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 2990902
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764
5-chloro-N-(2,5-dichlorophenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 6456920
N-(2-bromo-4-methylphenyl)-2-(3-nitrophenyl)acetamide
CID 115648809
N-(2-bromo-4-nitrophenyl)-4-chloropyridine-3-carboxamide
CID 81226714
4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide
CID 43710479
5-chloro-N-(2,3-dichlorophenyl)-2-propylsulfonylpyrimidine-4-carboxamide
CID 18879986

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide (CID 19119864) is N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide is Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3Br)n2)c1.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
The InChIKey is ZTVRZOZKKNKQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN4O5S/c1-11-3-2-4-12(7-11)10-31(29,30)19-22-9-15(21)17(24-19)18(26)23-16-6-5-13(25(27)28)8-14(16)20/h2-9H,10H2,1H3,(H,23,26).
What are the key properties of N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide?
N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide has a molecular weight of 525.77 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).