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

C37H42N6O6S — CID 170413255

IUPAC2-[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
SMILESCCCCc1nc(C)c(CC(=O)Nc2ccncc2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C37H42N6O6S/c1-6-8-13-34-39-25(4)32(21-35(44)40-29-16-18-38-19-17-29)37(45)43(34)22-27-14-15-30(28(20-27)23-48-7-2)31-11-9-10-12-33(31)50(46,47)42-36-24(3)26(5)49-41-36/h9-12,14-20H,6-8,13,21-23H2,1-5H3,(H,41,42)(H,38,40,44)
InChIKeySLXPFJPJEMSTNH-UHFFFAOYSA-N
MW698.85 g/mol
LogP6.13
Rot. Bonds15

About 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

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 (PubChem CID 170413255) has the molecular formula C37H42N6O6S and a molecular weight of 698.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170413255
Molecular FormulaC37H42N6O6S
Molecular Weight698.85 g/mol
Exact Mass698.29
IUPAC Name2-[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
SMILESCCCCc1nc(C)c(CC(=O)Nc2ccncc2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C37H42N6O6S/c1-6-8-13-34-39-25(4)32(21-35(44)40-29-16-18-38-19-17-29)37(45)43(34)22-27-14-15-30(28(20-27)23-48-7-2)31-11-9-10-12-33(31)50(46,47)42-36-24(3)26(5)49-41-36/h9-12,14-20H,6-8,13,21-23H2,1-5H3,(H,41,42)(H,38,40,44)
InChIKeySLXPFJPJEMSTNH-UHFFFAOYSA-N
XLogP6.13
TPSA158.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.85
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc(C)c(CC(=O)Nc2ccncc2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1.
What is the InChIKey of 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?
The InChIKey is SLXPFJPJEMSTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O6S/c1-6-8-13-34-39-25(4)32(21-35(44)40-29-16-18-38-19-17-29)37(45)43(34)22-27-14-15-30(28(20-27)23-48-7-2)31-11-9-10-12-33(31)50(46,47)42-36-24(3)26(5)49-41-36/h9-12,14-20H,6-8,13,21-23H2,1-5H3,(H,41,42)(H,38,40,44).
What are the key properties of 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?
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 has a molecular weight of 698.85 g/mol, XLogP of 6.13, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170413255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).