methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate

C14H20BrN3O3S2 — CID 51065841

IUPACmethyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)OC)n1
InChIInChI=1S/C14H20BrN3O3S2/c1-4-6-23-14-16-8-9(15)11(18-14)12(19)17-10(5-7-22-3)13(20)21-2/h8,10H,4-7H2,1-3H3,(H,17,19)
InChIKeyTUEFSGHTIDUAMT-UHFFFAOYSA-N
MW422.37 g/mol
LogP2.77
Rot. Bonds9

About methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate

methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 51065841) has the molecular formula C14H20BrN3O3S2 and a molecular weight of 422.37 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID51065841
Molecular FormulaC14H20BrN3O3S2
Molecular Weight422.37 g/mol
Exact Mass421.01
IUPAC Namemethyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)OC)n1
InChIInChI=1S/C14H20BrN3O3S2/c1-4-6-23-14-16-8-9(15)11(18-14)12(19)17-10(5-7-22-3)13(20)21-2/h8,10H,4-7H2,1-3H3,(H,17,19)
InChIKeyTUEFSGHTIDUAMT-UHFFFAOYSA-N
XLogP2.77
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-N-[(2R)-1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52904446
5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 98209473
5-chloro-N-[1-(2-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 52988691
5-chloro-N-[1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 51065631
4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid
CID 51065755
methyl 2-[(2-ethylsulfanylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 4662925
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
5-bromo-N-[4-(3,4-dimethoxyphenyl)-1,2,5-oxadiazol-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 35181609
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
methyl (2S)-2-[(8-amino-4-bromoisoquinolin-1-yl)amino]-4-methylsulfanylbutanoate
CID 165351240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate (CID 51065841) is methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate is CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)OC)n1.
What is the InChIKey of methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is TUEFSGHTIDUAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3S2/c1-4-6-23-14-16-8-9(15)11(18-14)12(19)17-10(5-7-22-3)13(20)21-2/h8,10H,4-7H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate?
methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 422.37 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 51065841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).