5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide

C20H25BrN4O3S2 — CID 52904446

IUPAC5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Br)c(C(=O)N[C@H](CCSC)C(=O)Nc2ccccc2OC)n1
InChIInChI=1S/C20H25BrN4O3S2/c1-4-10-30-20-22-12-13(21)17(25-20)19(27)24-15(9-11-29-3)18(26)23-14-7-5-6-8-16(14)28-2/h5-8,12,15H,4,9-11H2,1-3H3,(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyQZBDMBXNNQVTHD-OAHLLOKOSA-N
MW513.48 g/mol
LogP4.24
Rot. Bonds11

About 5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide

5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide (PubChem CID 52904446) has the molecular formula C20H25BrN4O3S2 and a molecular weight of 513.48 g/mol. Its IUPAC name is 5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
PubChem CID52904446
Molecular FormulaC20H25BrN4O3S2
Molecular Weight513.48 g/mol
Exact Mass512.06
IUPAC Name5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
SMILESCCCSc1ncc(Br)c(C(=O)N[C@H](CCSC)C(=O)Nc2ccccc2OC)n1
InChIInChI=1S/C20H25BrN4O3S2/c1-4-10-30-20-22-12-13(21)17(25-20)19(27)24-15(9-11-29-3)18(26)23-14-7-5-6-8-16(14)28-2/h5-8,12,15H,4,9-11H2,1-3H3,(H,23,26)(H,24,27)/t15-/m1/s1
InChIKeyQZBDMBXNNQVTHD-OAHLLOKOSA-N
XLogP4.24
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988691
methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate
CID 51065841
5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 98209473
5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 51065631
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 35181609
N-[(2R)-1-(2-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40973294
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001995
5-chloro-N-[1-(2,4-dimethylanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988647
2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55496924
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835317
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide (CID 52904446) is 5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide is CCCSc1ncc(Br)c(C(=O)N[C@H](CCSC)C(=O)Nc2ccccc2OC)n1.
What is the InChIKey of 5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
The InChIKey is QZBDMBXNNQVTHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25BrN4O3S2/c1-4-10-30-20-22-12-13(21)17(25-20)19(27)24-15(9-11-29-3)18(26)23-14-7-5-6-8-16(14)28-2/h5-8,12,15H,4,9-11H2,1-3H3,(H,23,26)(H,24,27)/t15-/m1/s1.
What are the key properties of 5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide?
5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 52904446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).