N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide

C17H21BrN4O2S — CID 162376752

IUPACN-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)N[C@@H](CON)Cc2ccc(C)cc2C)n1
InChIInChI=1S/C17H21BrN4O2S/c1-10-4-5-12(11(2)6-10)7-13(9-24-19)21-16(23)15-14(18)8-20-17(22-15)25-3/h4-6,8,13H,7,9,19H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyDBNOWZUVYRXVNH-CYBMUJFWSA-N
MW425.35 g/mol
LogP2.81
Rot. Bonds7

About N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide

N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 162376752) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID162376752
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC NameN-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)N[C@@H](CON)Cc2ccc(C)cc2C)n1
InChIInChI=1S/C17H21BrN4O2S/c1-10-4-5-12(11(2)6-10)7-13(9-24-19)21-16(23)15-14(18)8-20-17(22-15)25-3/h4-6,8,13H,7,9,19H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyDBNOWZUVYRXVNH-CYBMUJFWSA-N
XLogP2.81
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(2,4-dimethylphenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46590925
5-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 175980311
5-bromo-2-methylsulfanyl-N-phenylpyrimidine-4-carboxamide
CID 17014128
butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate
CID 123187615
N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-6-chloro-3-(3-cyclopropyl-2-fluorophenoxy)-5-methylpyridazine-4-carboxamide
CID 175870686
5-chloro-N'-(2,4-dimethylbenzoyl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 43036852
5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51065723
tert-butyl N-[1-(2,4-dimethylphenyl)-3-methylsulfanylpropan-2-yl]carbamate
CID 170621647
5-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 17014134
methyl 2-[(2,4-dimethylphenyl)methyl]butanoate
CID 116931270
5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 35671782
5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide
CID 168863112

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide (CID 162376752) is N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Br)c(C(=O)N[C@@H](CON)Cc2ccc(C)cc2C)n1.
What is the InChIKey of N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is DBNOWZUVYRXVNH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c1-10-4-5-12(11(2)6-10)7-13(9-24-19)21-16(23)15-14(18)8-20-17(22-15)25-3/h4-6,8,13H,7,9,19H2,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide?
N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 425.35 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 162376752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).