2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide

C36H41N7O6S — CID 170413420

IUPAC2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
SMILESCCOCc1cc(Cn2c(CC3CCC3)nc(C)c(C(=O)Nc3cnn(C)c3)c2=O)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C36H41N7O6S/c1-6-48-21-27-16-26(14-15-29(27)30-12-7-8-13-31(30)50(46,47)41-34-22(2)24(4)49-40-34)19-43-32(17-25-10-9-11-25)38-23(3)33(36(43)45)35(44)39-28-18-37-42(5)20-28/h7-8,12-16,18,20,25H,6,9-11,17,19,21H2,1-5H3,(H,39,44)(H,40,41)
InChIKeyLSZKTYCHHPSSMW-UHFFFAOYSA-N
MW699.83 g/mol
LogP5.54
Rot. Bonds13

About 2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide

2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide (PubChem CID 170413420) has the molecular formula C36H41N7O6S and a molecular weight of 699.83 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
PubChem CID170413420
Molecular FormulaC36H41N7O6S
Molecular Weight699.83 g/mol
Exact Mass699.28
IUPAC Name2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
SMILESCCOCc1cc(Cn2c(CC3CCC3)nc(C)c(C(=O)Nc3cnn(C)c3)c2=O)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C36H41N7O6S/c1-6-48-21-27-16-26(14-15-29(27)30-12-7-8-13-31(30)50(46,47)41-34-22(2)24(4)49-40-34)19-43-32(17-25-10-9-11-25)38-23(3)33(36(43)45)35(44)39-28-18-37-42(5)20-28/h7-8,12-16,18,20,25H,6,9-11,17,19,21H2,1-5H3,(H,39,44)(H,40,41)
InChIKeyLSZKTYCHHPSSMW-UHFFFAOYSA-N
XLogP5.54
TPSA163.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide with MolForge

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Related Compounds

2-[4-[[6-butyl-1-methyl-3-(4-methylpiperazine-1-carbonyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170353514
2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
CID 170353523
2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
CID 170353527
2-[4-[[2-butyl-4-oxo-8-(pyridazine-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170353582
2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methyltriazol-4-yl)-6-oxopyrimidine-5-carboxamide
CID 170353694
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
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-pyridin-4-ylacetamide
CID 170413255
2-[2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]-3-[4-[1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxo-5-[2-oxo-2-[(1-propan-2-ylpyrazol-4-yl)amino]ethyl]pyrimidin-2-yl]butyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidin-5-yl]-N-(1H-pyrazol-4-yl)acetamide
CID 170413330
2-[4-[[2-butyl-5-[hydroxy-[(1-methyltriazol-4-yl)amino]methyl]-4-methyl-6-oxopyrimidin-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170413381
2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-3-yl)-6-oxopyrimidine-5-carboxamide
CID 170413384
2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-oxopyrimidine-5-carboxamide
CID 170413417
2-butyl-N-(4,5-dimethyl-1,2-oxazol-3-yl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-6-oxopyrimidine-5-carboxamide
CID 170413419

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide (CID 170413420) is 2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide is CCOCc1cc(Cn2c(CC3CCC3)nc(C)c(C(=O)Nc3cnn(C)c3)c2=O)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is LSZKTYCHHPSSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O6S/c1-6-48-21-27-16-26(14-15-29(27)30-12-7-8-13-31(30)50(46,47)41-34-22(2)24(4)49-40-34)19-43-32(17-25-10-9-11-25)38-23(3)33(36(43)45)35(44)39-28-18-37-42(5)20-28/h7-8,12-16,18,20,25H,6,9-11,17,19,21H2,1-5H3,(H,39,44)(H,40,41).
What are the key properties of 2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?
2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 699.83 g/mol, XLogP of 5.54, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 170413420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).