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

C36H43N7O6S — CID 170413983

IUPAC2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2cn(C)nc2C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C36H43N7O6S/c1-8-10-15-32-37-24(5)33(35(44)38-30-20-42(7)39-23(30)4)36(45)43(32)19-26-16-17-28(27(18-26)21-48-9-2)29-13-11-12-14-31(29)50(46,47)41-34-22(3)25(6)49-40-34/h11-14,16-18,20H,8-10,15,19,21H2,1-7H3,(H,38,44)(H,40,41)
InChIKeyKHPCSGVPMFJVSJ-UHFFFAOYSA-N
MW701.85 g/mol
LogP5.85
Rot. Bonds14

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

2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 170413983) has the molecular formula C36H43N7O6S and a molecular weight of 701.85 g/mol. Its IUPAC name is 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID170413983
Molecular FormulaC36H43N7O6S
Molecular Weight701.85 g/mol
Exact Mass701.30
IUPAC Name2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2cn(C)nc2C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C36H43N7O6S/c1-8-10-15-32-37-24(5)33(35(44)38-30-20-42(7)39-23(30)4)36(45)43(32)19-26-16-17-28(27(18-26)21-48-9-2)29-13-11-12-14-31(29)50(46,47)41-34-22(3)25(6)49-40-34/h11-14,16-18,20H,8-10,15,19,21H2,1-7H3,(H,38,44)(H,40,41)
InChIKeyKHPCSGVPMFJVSJ-UHFFFAOYSA-N
XLogP5.85
TPSA163.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.85
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide (CID 170413983) is 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide is CCCCc1nc(C)c(C(=O)Nc2cn(C)nc2C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.
What is the InChIKey of 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is KHPCSGVPMFJVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O6S/c1-8-10-15-32-37-24(5)33(35(44)38-30-20-42(7)39-23(30)4)36(45)43(32)19-26-16-17-28(27(18-26)21-48-9-2)29-13-11-12-14-31(29)50(46,47)41-34-22(3)25(6)49-40-34/h11-14,16-18,20H,8-10,15,19,21H2,1-7H3,(H,38,44)(H,40,41).
What are the key properties of 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide?
2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 701.85 g/mol, XLogP of 5.85, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-N-(1,3-dimethylpyrazol-4-yl)-4-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 170413983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).