N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide

C18H21BrN4O3S — CID 135460636

IUPACN-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCC(=O)Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C18H21BrN4O3S/c1-3-4-13-8-15(24)23-18(21-13)27-10-17(26)20-9-16(25)22-14-6-5-12(19)7-11(14)2/h5-8H,3-4,9-10H2,1-2H3,(H,20,26)(H,22,25)(H,21,23,24)
InChIKeyIAGFCVMHEKJFEY-UHFFFAOYSA-N
MW453.36 g/mol
LogP2.64
Rot. Bonds8

About N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide

N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide (PubChem CID 135460636) has the molecular formula C18H21BrN4O3S and a molecular weight of 453.36 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
PubChem CID135460636
Molecular FormulaC18H21BrN4O3S
Molecular Weight453.36 g/mol
Exact Mass452.05
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)NCC(=O)Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C18H21BrN4O3S/c1-3-4-13-8-15(24)23-18(21-13)27-10-17(26)20-9-16(25)22-14-6-5-12(19)7-11(14)2/h5-8H,3-4,9-10H2,1-2H3,(H,20,26)(H,22,25)(H,21,23,24)
InChIKeyIAGFCVMHEKJFEY-UHFFFAOYSA-N
XLogP2.64
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide with MolForge

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Related Compounds

N-[2-methyl-4-[3-methyl-4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795838
N-(2,3-dimethylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide
CID 135528106
2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 135849307
N-(4-bromophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135416684
methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135720178
N-(3,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408430
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135720158
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135443878
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide (CID 135460636) is N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)NCC(=O)Nc2ccc(Br)cc2C)n1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?
The InChIKey is IAGFCVMHEKJFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3S/c1-3-4-13-8-15(24)23-18(21-13)27-10-17(26)20-9-16(25)22-14-6-5-12(19)7-11(14)2/h5-8H,3-4,9-10H2,1-2H3,(H,20,26)(H,22,25)(H,21,23,24).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide has a molecular weight of 453.36 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetamide is sourced from PubChem (CID 135460636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).