2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide

C16H20N4O4S — CID 72888910

IUPAC2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCCNC(=O)c2cnc(C)[nH]c2=O)cc1
InChIInChI=1S/C16H20N4O4S/c1-11-4-6-13(7-5-11)25(23,24)19-9-3-8-17-15(21)14-10-18-12(2)20-16(14)22/h4-7,10,19H,3,8-9H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyOUEPZCTZLUKGAU-UHFFFAOYSA-N
MW364.43 g/mol
LogP0.49
Rot. Bonds7

About 2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide

2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 72888910) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID72888910
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCCNC(=O)c2cnc(C)[nH]c2=O)cc1
InChIInChI=1S/C16H20N4O4S/c1-11-4-6-13(7-5-11)25(23,24)19-9-3-8-17-15(21)14-10-18-12(2)20-16(14)22/h4-7,10,19H,3,8-9H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyOUEPZCTZLUKGAU-UHFFFAOYSA-N
XLogP0.49
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 72888910) is 2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide is Cc1ccc(S(=O)(=O)NCCCNC(=O)c2cnc(C)[nH]c2=O)cc1.
What is the InChIKey of 2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is OUEPZCTZLUKGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-11-4-6-13(7-5-11)25(23,24)19-9-3-8-17-15(21)14-10-18-12(2)20-16(14)22/h4-7,10,19H,3,8-9H2,1-2H3,(H,17,21)(H,18,20,22).
What are the key properties of 2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide?
2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 364.43 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[(4-methylphenyl)sulfonylamino]propyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 72888910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).