N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide

C26H30N4O4S — CID 505141

IUPACN-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCCCCc1cccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C26H30N4O4S/c1-4-5-9-20-10-6-11-21(16-20)19-30(25(32)18-24(31)26-27-14-8-15-28-26)22-12-7-13-23(17-22)35(33,34)29(2)3/h6-8,10-17H,4-5,9,18-19H2,1-3H3
InChIKeyCGEVUGKBOWNJPR-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.88
Rot. Bonds11

About N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide

N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505141) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505141
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC NameN-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCCCCc1cccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C26H30N4O4S/c1-4-5-9-20-10-6-11-21(16-20)19-30(25(32)18-24(31)26-27-14-8-15-28-26)22-12-7-13-23(17-22)35(33,34)29(2)3/h6-8,10-17H,4-5,9,18-19H2,1-3H3
InChIKeyCGEVUGKBOWNJPR-UHFFFAOYSA-N
XLogP3.88
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 137645379
1-(4-ethylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 6497560
N-(4-Dimethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 504977
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505033
N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-4-ylpropanamide
CID 505048
N-(3-Diethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505049
N-(3-Dimethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 504976
N-(3-morpholinosulfonylphenyl)-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505030
N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 505031
N-[3-[benzyl(methyl)sulfamoyl]phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505034
N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(2-naphthylmethyl)-3-oxo-propanamide
CID 505036
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(2-naphthylmethyl)-3-oxo-propanamide
CID 505038

Frequently Asked Questions

What is the IUPAC name of N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505141) is N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is CCCCc1cccc(CN(C(=O)CC(=O)c2ncccn2)c2cccc(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is CGEVUGKBOWNJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-4-5-9-20-10-6-11-21(16-20)19-30(25(32)18-24(31)26-27-14-8-15-28-26)22-12-7-13-23(17-22)35(33,34)29(2)3/h6-8,10-17H,4-5,9,18-19H2,1-3H3.
What are the key properties of N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 494.62 g/mol, XLogP of 3.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butylphenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).