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

C36H42N6O7S — CID 170413419

IUPAC2-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
SMILESCCCCc1nc(C)c(C(=O)Nc2noc(C)c2C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C36H42N6O7S/c1-8-10-15-31-37-23(5)32(35(43)38-33-21(3)24(6)48-39-33)36(44)42(31)19-26-16-17-28(27(18-26)20-47-9-2)29-13-11-12-14-30(29)50(45,46)41-34-22(4)25(7)49-40-34/h11-14,16-18H,8-10,15,19-20H2,1-7H3,(H,40,41)(H,38,39,43)
InChIKeyPLVUOWKTOCFHHT-UHFFFAOYSA-N
MW702.83 g/mol
LogP6.41
Rot. Bonds14

About 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

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 (PubChem CID 170413419) has the molecular formula C36H42N6O7S and a molecular weight of 702.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170413419
Molecular FormulaC36H42N6O7S
Molecular Weight702.83 g/mol
Exact Mass702.28
IUPAC Name2-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
SMILESCCCCc1nc(C)c(C(=O)Nc2noc(C)c2C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C36H42N6O7S/c1-8-10-15-31-37-23(5)32(35(43)38-33-21(3)24(6)48-39-33)36(44)42(31)19-26-16-17-28(27(18-26)20-47-9-2)29-13-11-12-14-30(29)50(45,46)41-34-22(4)25(7)49-40-34/h11-14,16-18H,8-10,15,19-20H2,1-7H3,(H,40,41)(H,38,39,43)
InChIKeyPLVUOWKTOCFHHT-UHFFFAOYSA-N
XLogP6.41
TPSA171.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc(C)c(C(=O)Nc2noc(C)c2C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.
What is the InChIKey of 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?
The InChIKey is PLVUOWKTOCFHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O7S/c1-8-10-15-31-37-23(5)32(35(43)38-33-21(3)24(6)48-39-33)36(44)42(31)19-26-16-17-28(27(18-26)20-47-9-2)29-13-11-12-14-30(29)50(45,46)41-34-22(4)25(7)49-40-34/h11-14,16-18H,8-10,15,19-20H2,1-7H3,(H,40,41)(H,38,39,43).
What are the key properties of 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?
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 has a molecular weight of 702.83 g/mol, XLogP of 6.41, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170413419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).