5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide

C17H19BrN4O3S — CID 51065723

IUPAC5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)CCCNC(=O)c2nc(SC)ncc2Br)cc1
InChIInChI=1S/C17H19BrN4O3S/c1-25-12-7-5-11(6-8-12)21-14(23)4-3-9-19-16(24)15-13(18)10-20-17(22-15)26-2/h5-8,10H,3-4,9H2,1-2H3,(H,19,24)(H,21,23)
InChIKeyWSKLOGAVNRSLBM-UHFFFAOYSA-N
MW439.34 g/mol
LogP3.12
Rot. Bonds8

About 5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 51065723) has the molecular formula C17H19BrN4O3S and a molecular weight of 439.34 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID51065723
Molecular FormulaC17H19BrN4O3S
Molecular Weight439.34 g/mol
Exact Mass438.04
IUPAC Name5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCOc1ccc(NC(=O)CCCNC(=O)c2nc(SC)ncc2Br)cc1
InChIInChI=1S/C17H19BrN4O3S/c1-25-12-7-5-11(6-8-12)21-14(23)4-3-9-19-16(24)15-13(18)10-20-17(22-15)26-2/h5-8,10H,3-4,9H2,1-2H3,(H,19,24)(H,21,23)
InChIKeyWSKLOGAVNRSLBM-UHFFFAOYSA-N
XLogP3.12
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide
CID 51065633
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate
CID 56579773
5-chloro-N-[4-(2,3-dimethylanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 52904460
11-bromo-N-(4-methoxyphenyl)undecanamide
CID 51058288
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
4-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 17205057
N-[3-(4-ethoxyanilino)-3-oxopropyl]-4-methoxybenzamide
CID 46755855
4-methoxy-N-[4-oxo-4-(4-piperidin-1-ylsulfonylanilino)butyl]benzamide
CID 55624016
5-chloro-N-[4-(4-methylphenoxy)butyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 47058449
N,N'-bis[4-(3-methoxypropylcarbamoyl)phenyl]pentanediamide
CID 17205407
N-(4-methoxyphenyl)-6-oxooctanamide
CID 15388979

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 51065723) is 5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide is COc1ccc(NC(=O)CCCNC(=O)c2nc(SC)ncc2Br)cc1.
What is the InChIKey of 5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is WSKLOGAVNRSLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3S/c1-25-12-7-5-11(6-8-12)21-14(23)4-3-9-19-16(24)15-13(18)10-20-17(22-15)26-2/h5-8,10H,3-4,9H2,1-2H3,(H,19,24)(H,21,23).
What are the key properties of 5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 439.34 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4-methoxyanilino)-4-oxobutyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 51065723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).