4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid

C12H16BrN3O3S — CID 51065755

IUPAC4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid
SMILESCCCSc1ncc(Br)c(C(=O)NCCCC(=O)O)n1
InChIInChI=1S/C12H16BrN3O3S/c1-2-6-20-12-15-7-8(13)10(16-12)11(19)14-5-3-4-9(17)18/h7H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyLVACGEYHHYNGHI-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.34
Rot. Bonds8

About 4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid

4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid (PubChem CID 51065755) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid
PubChem CID51065755
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC Name4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid
SMILESCCCSc1ncc(Br)c(C(=O)NCCCC(=O)O)n1
InChIInChI=1S/C12H16BrN3O3S/c1-2-6-20-12-15-7-8(13)10(16-12)11(19)14-5-3-4-9(17)18/h7H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyLVACGEYHHYNGHI-UHFFFAOYSA-N
XLogP2.34
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]-4-methylsulfanylbutanoate
CID 51065841
5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51065723
5-bromo-N-[(2S)-1-(4-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 98209473
5-bromo-N-(2,5-dimethylphenyl)-2-ethylsulfanylpyrimidine-4-carboxamide
CID 17014124
5-bromo-N'-(2-chlorobenzoyl)-2-ethylsulfanylpyrimidine-4-carbohydrazide
CID 35342766
3-bromo-6-fluoro-N-pentylpyridine-2-carboxamide
CID 122134313
3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid
CID 63873190
5-bromo-N-(2,5-dichlorophenyl)-2-ethylsulfanylpyrimidine-4-carboxamide
CID 17014297
4-[(2-ethylsulfanylpyrimidin-5-yl)methylamino]butanoic acid
CID 102536092
3-bromo-N-pentylpyridine-2-carboxamide
CID 107517688
4-[(4-methyl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 66334475
4-[(6-bromopyridine-2-carbonyl)amino]butanoic acid
CID 19966484

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid (CID 51065755) is 4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid is CCCSc1ncc(Br)c(C(=O)NCCCC(=O)O)n1.
What is the InChIKey of 4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid?
The InChIKey is LVACGEYHHYNGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c1-2-6-20-12-15-7-8(13)10(16-12)11(19)14-5-3-4-9(17)18/h7H,2-6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid?
4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-propylsulfanylpyrimidine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 51065755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).