N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide

C20H21N5O3S2 — CID 15980273

IUPACN'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide
SMILESC/N=C(\N)c1c(SC)nc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C20H21N5O3S2/c1-12-4-8-14(9-5-12)25-18(13-6-10-15(11-7-13)30(22,27)28)24-19(29-3)16(20(25)26)17(21)23-2/h4-11H,1-3H3,(H2,21,23)(H2,22,27,28)
InChIKeyCKFYOJSIISNDDR-UHFFFAOYSA-N
MW443.55 g/mol
LogP1.91
Rot. Bonds5

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

N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide (PubChem CID 15980273) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide.

Molecular Properties

Compound NameN'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide
PubChem CID15980273
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC NameN'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide
SMILESC/N=C(\N)c1c(SC)nc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C20H21N5O3S2/c1-12-4-8-14(9-5-12)25-18(13-6-10-15(11-7-13)30(22,27)28)24-19(29-3)16(20(25)26)17(21)23-2/h4-11H,1-3H3,(H2,21,23)(H2,22,27,28)
InChIKeyCKFYOJSIISNDDR-UHFFFAOYSA-N
XLogP1.91
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.91
H-Bond Donors ≤ 52
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 N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide?
The IUPAC name of N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide (CID 15980273) is N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide.
What is the SMILES notation for N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide?
The canonical SMILES for N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide is C/N=C(\N)c1c(SC)nc(-c2ccc(S(N)(=O)=O)cc2)n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide?
The InChIKey is CKFYOJSIISNDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-12-4-8-14(9-5-12)25-18(13-6-10-15(11-7-13)30(22,27)28)24-19(29-3)16(20(25)26)17(21)23-2/h4-11H,1-3H3,(H2,21,23)(H2,22,27,28).
What are the key properties of N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide?
N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide has a molecular weight of 443.55 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-1-(4-methylphenyl)-4-methylsulfanyl-6-oxo-2-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide is sourced from PubChem (CID 15980273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).