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

C19H19N5O3S2 — CID 15980276

IUPACN'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide
SMILESC/N=C(\N)c1c(SC)nc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)c1=O
InChIInChI=1S/C19H19N5O3S2/c1-22-16(20)15-18(28-2)23-17(12-6-4-3-5-7-12)24(19(15)25)13-8-10-14(11-9-13)29(21,26)27/h3-11H,1-2H3,(H2,20,22)(H2,21,26,27)
InChIKeyPNPPLYSDFUBNEC-UHFFFAOYSA-N
MW429.53 g/mol
LogP1.60
Rot. Bonds5

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

N'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide (PubChem CID 15980276) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is N'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide
PubChem CID15980276
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC NameN'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide
SMILESC/N=C(\N)c1c(SC)nc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)c1=O
InChIInChI=1S/C19H19N5O3S2/c1-22-16(20)15-18(28-2)23-17(12-6-4-3-5-7-12)24(19(15)25)13-8-10-14(11-9-13)29(21,26)27/h3-11H,1-2H3,(H2,20,22)(H2,21,26,27)
InChIKeyPNPPLYSDFUBNEC-UHFFFAOYSA-N
XLogP1.60
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.60
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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Related Compounds

1-(5-methylsulfanyl-2,3-diphenylimidazol-4-yl)ethanone
CID 13162435
ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594890
2-(4-fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10126966
1-(4-methylphenyl)-4-methylsulfanyl-2-(2-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxylic acid
CID 69220565
4-(5-oxo-3-phenyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide
CID 10403463
4-(5-phenyltetrazol-1-yl)benzenesulfonamide
CID 57395676
4-(5-phenyl-3-propan-2-ylsulfanyl-1,2,4-triazol-1-yl)benzenesulfonamide
CID 10362067
4-[1-(3,4-dimethylphenyl)-5-isocyano-4-methylsulfanyl-6-oxopyrimidin-2-yl]benzenesulfonyl chloride
CID 59700947
5-isocyano-2-(4-methylphenyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 59700899
2-[4-oxo-3-(4-sulfamoylphenyl)benzo[g]quinazolin-2-yl]sulfanylacetamide
CID 166606872
2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 69220498
methyl 2-ethyl-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 130236105

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide?
The IUPAC name of N'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide (CID 15980276) is N'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide.
What is the SMILES notation for N'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide?
The canonical SMILES for N'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide is C/N=C(\N)c1c(SC)nc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)c1=O.
What is the InChIKey of N'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide?
The InChIKey is PNPPLYSDFUBNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-22-16(20)15-18(28-2)23-17(12-6-4-3-5-7-12)24(19(15)25)13-8-10-14(11-9-13)29(21,26)27/h3-11H,1-2H3,(H2,20,22)(H2,21,26,27).
What are the key properties of N'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide?
N'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide has a molecular weight of 429.53 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-methylsulfanyl-6-oxo-2-phenyl-1-(4-sulfamoylphenyl)pyrimidine-5-carboximidamide is sourced from PubChem (CID 15980276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).