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

C35H41N7O6S — CID 170413384

IUPAC2-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
SMILESCCCCc1nc(C)c(C(=O)Nc2ccn(C)n2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C35H41N7O6S/c1-7-9-14-31-36-23(4)32(34(43)37-30-17-18-41(6)38-30)35(44)42(31)20-25-15-16-27(26(19-25)21-47-8-2)28-12-10-11-13-29(28)49(45,46)40-33-22(3)24(5)48-39-33/h10-13,15-19H,7-9,14,20-21H2,1-6H3,(H,39,40)(H,37,38,43)
InChIKeyBYNQXIXCNQEUTK-UHFFFAOYSA-N
MW687.82 g/mol
LogP5.54
Rot. Bonds14

About 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

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 (PubChem CID 170413384) has the molecular formula C35H41N7O6S and a molecular weight of 687.82 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]-4-methyl-N-(1-methylpyrazol-3-yl)-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]-4-methyl-N-(1-methylpyrazol-3-yl)-6-oxopyrimidine-5-carboxamide
PubChem CID170413384
Molecular FormulaC35H41N7O6S
Molecular Weight687.82 g/mol
Exact Mass687.28
IUPAC Name2-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
SMILESCCCCc1nc(C)c(C(=O)Nc2ccn(C)n2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C35H41N7O6S/c1-7-9-14-31-36-23(4)32(34(43)37-30-17-18-41(6)38-30)35(44)42(31)20-25-15-16-27(26(19-25)21-47-8-2)28-12-10-11-13-29(28)49(45,46)40-33-22(3)24(5)48-39-33/h10-13,15-19H,7-9,14,20-21H2,1-6H3,(H,39,40)(H,37,38,43)
InChIKeyBYNQXIXCNQEUTK-UHFFFAOYSA-N
XLogP5.54
TPSA163.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.82
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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]-4-methyl-N-(1-methylpyrazol-3-yl)-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]-4-methyl-N-(1-methylpyrazol-3-yl)-6-oxopyrimidine-5-carboxamide (CID 170413384) is 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.
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]-4-methyl-N-(1-methylpyrazol-3-yl)-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]-4-methyl-N-(1-methylpyrazol-3-yl)-6-oxopyrimidine-5-carboxamide is CCCCc1nc(C)c(C(=O)Nc2ccn(C)n2)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]-4-methyl-N-(1-methylpyrazol-3-yl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is BYNQXIXCNQEUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O6S/c1-7-9-14-31-36-23(4)32(34(43)37-30-17-18-41(6)38-30)35(44)42(31)20-25-15-16-27(26(19-25)21-47-8-2)28-12-10-11-13-29(28)49(45,46)40-33-22(3)24(5)48-39-33/h10-13,15-19H,7-9,14,20-21H2,1-6H3,(H,39,40)(H,37,38,43).
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]-4-methyl-N-(1-methylpyrazol-3-yl)-6-oxopyrimidine-5-carboxamide?
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 has a molecular weight of 687.82 g/mol, XLogP of 5.54, 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]-4-methyl-N-(1-methylpyrazol-3-yl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 170413384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).