2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide

C20H21N5O3S2 — CID 91440609

IUPAC2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(SC)nc(-c2ccc(C)cc2)n(Cc2ccc(S(N)(=O)=O)cc2)c1=O
InChIInChI=1S/C20H21N5O3S2/c1-12-3-7-14(8-4-12)18-24-19(29-2)16(17(21)22)20(26)25(18)11-13-5-9-15(10-6-13)30(23,27)28/h3-10H,11H2,1-2H3,(H3,21,22)(H2,23,27,28)
InChIKeyQYTKSZNAMMCDJJ-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.92
Rot. Bonds6

About 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide

2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide (PubChem CID 91440609) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide
PubChem CID91440609
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC Name2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(SC)nc(-c2ccc(C)cc2)n(Cc2ccc(S(N)(=O)=O)cc2)c1=O
InChIInChI=1S/C20H21N5O3S2/c1-12-3-7-14(8-4-12)18-24-19(29-2)16(17(21)22)20(26)25(18)11-13-5-9-15(10-6-13)30(23,27)28/h3-10H,11H2,1-2H3,(H3,21,22)(H2,23,27,28)
InChIKeyQYTKSZNAMMCDJJ-UHFFFAOYSA-N
XLogP1.92
TPSA144.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide?
The IUPAC name of 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide (CID 91440609) is 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide.
What is the SMILES notation for 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide?
The canonical SMILES for 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide is [H]/N=C(\N)c1c(SC)nc(-c2ccc(C)cc2)n(Cc2ccc(S(N)(=O)=O)cc2)c1=O.
What is the InChIKey of 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide?
The InChIKey is QYTKSZNAMMCDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-12-3-7-14(8-4-12)18-24-19(29-2)16(17(21)22)20(26)25(18)11-13-5-9-15(10-6-13)30(23,27)28/h3-10H,11H2,1-2H3,(H3,21,22)(H2,23,27,28).
What are the key properties of 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide?
2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide has a molecular weight of 443.55 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1-[(4-sulfamoylphenyl)methyl]pyrimidine-5-carboximidamide is sourced from PubChem (CID 91440609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).