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

C34H40N8O6S — CID 170413382

IUPAC2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidine-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2ncn(C)n2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C34H40N8O6S/c1-7-9-14-29-36-22(4)30(32(43)37-34-35-20-41(6)38-34)33(44)42(29)18-24-15-16-26(25(17-24)19-47-8-2)27-12-10-11-13-28(27)49(45,46)40-31-21(3)23(5)48-39-31/h10-13,15-17,20H,7-9,14,18-19H2,1-6H3,(H,39,40)(H,37,38,43)
InChIKeyXKOWIQFGBVCZER-UHFFFAOYSA-N
MW688.81 g/mol
LogP4.93
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-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidine-5-carboxamide (PubChem CID 170413382) has the molecular formula C34H40N8O6S and a molecular weight of 688.81 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-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidine-5-carboxamide
PubChem CID170413382
Molecular FormulaC34H40N8O6S
Molecular Weight688.81 g/mol
Exact Mass688.28
IUPAC Name2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidine-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2ncn(C)n2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C34H40N8O6S/c1-7-9-14-29-36-22(4)30(32(43)37-34-35-20-41(6)38-34)33(44)42(29)18-24-15-16-26(25(17-24)19-47-8-2)27-12-10-11-13-28(27)49(45,46)40-31-21(3)23(5)48-39-31/h10-13,15-17,20H,7-9,14,18-19H2,1-6H3,(H,39,40)(H,37,38,43)
InChIKeyXKOWIQFGBVCZER-UHFFFAOYSA-N
XLogP4.93
TPSA176.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidine-5-carboxamide (CID 170413382) is 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidine-5-carboxamide is CCCCc1nc(C)c(C(=O)Nc2ncn(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-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is XKOWIQFGBVCZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O6S/c1-7-9-14-29-36-22(4)30(32(43)37-34-35-20-41(6)38-34)33(44)42(29)18-24-15-16-26(25(17-24)19-47-8-2)27-12-10-11-13-28(27)49(45,46)40-31-21(3)23(5)48-39-31/h10-13,15-17,20H,7-9,14,18-19H2,1-6H3,(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-methyl-1,2,4-triazol-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-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 688.81 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 12 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-methyl-1,2,4-triazol-3-yl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 170413382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).