2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide

C36H43N7O6S — CID 170413251

IUPAC2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide
SMILESCCCCc1nc(C)c(CC(=O)Nc2cnn(C)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C36H43N7O6S/c1-7-9-14-33-38-24(4)31(18-34(44)39-28-19-37-42(6)21-28)36(45)43(33)20-26-15-16-29(27(17-26)22-48-8-2)30-12-10-11-13-32(30)50(46,47)41-35-23(3)25(5)49-40-35/h10-13,15-17,19,21H,7-9,14,18,20,22H2,1-6H3,(H,39,44)(H,40,41)
InChIKeyHZFPHWILVPZDRQ-UHFFFAOYSA-N
MW701.85 g/mol
LogP5.47
Rot. Bonds15

About 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide

2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide (PubChem CID 170413251) has the molecular formula C36H43N7O6S and a molecular weight of 701.85 g/mol. Its IUPAC name is 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide
PubChem CID170413251
Molecular FormulaC36H43N7O6S
Molecular Weight701.85 g/mol
Exact Mass701.30
IUPAC Name2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide
SMILESCCCCc1nc(C)c(CC(=O)Nc2cnn(C)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C36H43N7O6S/c1-7-9-14-33-38-24(4)31(18-34(44)39-28-19-37-42(6)21-28)36(45)43(33)20-26-15-16-29(27(17-26)22-48-8-2)30-12-10-11-13-32(30)50(46,47)41-35-23(3)25(5)49-40-35/h10-13,15-17,19,21H,7-9,14,18,20,22H2,1-6H3,(H,39,44)(H,40,41)
InChIKeyHZFPHWILVPZDRQ-UHFFFAOYSA-N
XLogP5.47
TPSA163.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.85
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide (CID 170413251) is 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide is CCCCc1nc(C)c(CC(=O)Nc2cnn(C)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.
What is the InChIKey of 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is HZFPHWILVPZDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O6S/c1-7-9-14-33-38-24(4)31(18-34(44)39-28-19-37-42(6)21-28)36(45)43(33)20-26-15-16-29(27(17-26)22-48-8-2)30-12-10-11-13-32(30)50(46,47)41-35-23(3)25(5)49-40-35/h10-13,15-17,19,21H,7-9,14,18,20,22H2,1-6H3,(H,39,44)(H,40,41).
What are the key properties of 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide?
2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 701.85 g/mol, XLogP of 5.47, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 170413251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).