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

C36H44N8O7S — CID 170353694

IUPAC2-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
SMILESCCCCc1nc(C)c(C(=O)Nc2cn(C)nn2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C36H44N8O7S/c1-8-10-15-32-37-24(4)33(35(45)38-31-20-42(6)41-39-31)36(46)43(32)19-26-16-17-28(27(18-26)21-50-9-2)29-13-11-12-14-30(29)52(47,48)44(22-49-7)34-23(3)25(5)51-40-34/h11-14,16-18,20H,8-10,15,19,21-22H2,1-7H3,(H,38,45)
InChIKeyFZJNONJHNLDXCT-UHFFFAOYSA-N
MW732.86 g/mol
LogP4.93
Rot. Bonds16

About 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

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 (PubChem CID 170353694) has the molecular formula C36H44N8O7S and a molecular weight of 732.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170353694
Molecular FormulaC36H44N8O7S
Molecular Weight732.86 g/mol
Exact Mass732.31
IUPAC Name2-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
SMILESCCCCc1nc(C)c(C(=O)Nc2cn(C)nn2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C36H44N8O7S/c1-8-10-15-32-37-24(4)33(35(45)38-31-20-42(6)41-39-31)36(46)43(32)19-26-16-17-28(27(18-26)21-50-9-2)29-13-11-12-14-30(29)52(47,48)44(22-49-7)34-23(3)25(5)51-40-34/h11-14,16-18,20H,8-10,15,19,21-22H2,1-7H3,(H,38,45)
InChIKeyFZJNONJHNLDXCT-UHFFFAOYSA-N
XLogP4.93
TPSA176.57 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 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)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methyltriazol-4-yl)-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc(C)c(C(=O)Nc2cn(C)nn2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N(COC)c2noc(C)c2C)c(COCC)c1.
What is the InChIKey of 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?
The InChIKey is FZJNONJHNLDXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N8O7S/c1-8-10-15-32-37-24(4)33(35(45)38-31-20-42(6)41-39-31)36(46)43(32)19-26-16-17-28(27(18-26)21-50-9-2)29-13-11-12-14-30(29)52(47,48)44(22-49-7)34-23(3)25(5)51-40-34/h11-14,16-18,20H,8-10,15,19,21-22H2,1-7H3,(H,38,45).
What are the key properties of 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?
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 has a molecular weight of 732.86 g/mol, XLogP of 4.93, 16 rotatable bonds, 1 hydrogen bond donors, and 13 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)-(methoxymethyl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methyltriazol-4-yl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 170353694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).