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

C35H40N6O7S — CID 170413417

IUPAC2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-oxopyrimidine-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2cc(C)on2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C35H40N6O7S/c1-7-9-14-31-36-23(5)32(34(42)37-30-17-21(3)47-38-30)35(43)41(31)19-25-15-16-27(26(18-25)20-46-8-2)28-12-10-11-13-29(28)49(44,45)40-33-22(4)24(6)48-39-33/h10-13,15-18H,7-9,14,19-20H2,1-6H3,(H,39,40)(H,37,38,42)
InChIKeyZZBFTBSHAKRDMX-UHFFFAOYSA-N
MW688.81 g/mol
LogP6.10
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-(5-methyl-1,2-oxazol-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-(5-methyl-1,2-oxazol-3-yl)-6-oxopyrimidine-5-carboxamide (PubChem CID 170413417) has the molecular formula C35H40N6O7S 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-(5-methyl-1,2-oxazol-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-(5-methyl-1,2-oxazol-3-yl)-6-oxopyrimidine-5-carboxamide
PubChem CID170413417
Molecular FormulaC35H40N6O7S
Molecular Weight688.81 g/mol
Exact Mass688.27
IUPAC Name2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-oxopyrimidine-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2cc(C)on2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1
InChIInChI=1S/C35H40N6O7S/c1-7-9-14-31-36-23(5)32(34(42)37-30-17-21(3)47-38-30)35(43)41(31)19-25-15-16-27(26(18-25)20-46-8-2)28-12-10-11-13-29(28)49(44,45)40-33-22(4)24(6)48-39-33/h10-13,15-18H,7-9,14,19-20H2,1-6H3,(H,39,40)(H,37,38,42)
InChIKeyZZBFTBSHAKRDMX-UHFFFAOYSA-N
XLogP6.10
TPSA171.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-(5-methyl-1,2-oxazol-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-(5-methyl-1,2-oxazol-3-yl)-6-oxopyrimidine-5-carboxamide (CID 170413417) is 2-butyl-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(5-methyl-1,2-oxazol-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-(5-methyl-1,2-oxazol-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-(5-methyl-1,2-oxazol-3-yl)-6-oxopyrimidine-5-carboxamide is CCCCc1nc(C)c(C(=O)Nc2cc(C)on2)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-(5-methyl-1,2-oxazol-3-yl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is ZZBFTBSHAKRDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O7S/c1-7-9-14-31-36-23(5)32(34(42)37-30-17-21(3)47-38-30)35(43)41(31)19-25-15-16-27(26(18-25)20-46-8-2)28-12-10-11-13-29(28)49(44,45)40-33-22(4)24(6)48-39-33/h10-13,15-18H,7-9,14,19-20H2,1-6H3,(H,39,40)(H,37,38,42).
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-(5-methyl-1,2-oxazol-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-(5-methyl-1,2-oxazol-3-yl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 688.81 g/mol, XLogP of 6.10, 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-(5-methyl-1,2-oxazol-3-yl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 170413417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).