N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide

C21H19F3N4OS2 — CID 15980026

IUPACN'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide
SMILESC/N=C(\N)c1c(SC)nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(SC)cc2)c1=O
InChIInChI=1S/C21H19F3N4OS2/c1-26-17(25)16-19(31-3)27-18(12-4-6-13(7-5-12)21(22,23)24)28(20(16)29)14-8-10-15(30-2)11-9-14/h4-11H,1-3H3,(H2,25,26)
InChIKeyHYRBHPYKSCUITO-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.70
Rot. Bonds5

About N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide

N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide (PubChem CID 15980026) has the molecular formula C21H19F3N4OS2 and a molecular weight of 464.54 g/mol. Its IUPAC name is N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide
PubChem CID15980026
Molecular FormulaC21H19F3N4OS2
Molecular Weight464.54 g/mol
Exact Mass464.10
IUPAC NameN'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide
SMILESC/N=C(\N)c1c(SC)nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(SC)cc2)c1=O
InChIInChI=1S/C21H19F3N4OS2/c1-26-17(25)16-19(31-3)27-18(12-4-6-13(7-5-12)21(22,23)24)28(20(16)29)14-8-10-15(30-2)11-9-14/h4-11H,1-3H3,(H2,25,26)
InChIKeyHYRBHPYKSCUITO-UHFFFAOYSA-N
XLogP4.70
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Pyrimidin-4-ol, 6-(4-dimethylaminophenylsulfanyl)-2-phenyl-5-trifluoromethyl-
CID 4042048
2-(4-Fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfonylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10126966
1-(4-Fluorophenyl)-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carbonitrile
CID 10215919
4-Methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 10238201
2-(4-Fluorophenyl)-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboxamide
CID 10287545
5-Cyano-2-(4-fluorophenyl)-1-[4-(methylthio)phenyl)-4-(methylthio)-6-oxo-1,6-dihydropyrimidine
CID 10309435
1-(4-fluorophenyl)-N'-methyl-4-methylsulfanyl-2-(4-methylsulfanylphenyl)-6-oxopyrimidine-5-carboximidamide
CID 15980155
2-(4-fluorophenyl)-4-methylsulfanyl-N-(4-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 16660077
2-(4-Fluorophenyl)-5-isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 59120430
5-Isocyano-6-methylsulfanyl-3-(4-methylsulfanylphenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 59120433
3-(4-Fluorophenyl)-5-isocyano-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 59120437
2-(4-Fluorophenyl)-5-(3-hydroxyprop-2-ynoyl)-6-methylsulfanyl-3-(4-methylsulfanylphenyl)pyrimidin-4-one
CID 59700896

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide?
The IUPAC name of N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide (CID 15980026) is N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide.
What is the SMILES notation for N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide?
The canonical SMILES for N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide is C/N=C(\N)c1c(SC)nc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(SC)cc2)c1=O.
What is the InChIKey of N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide?
The InChIKey is HYRBHPYKSCUITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS2/c1-26-17(25)16-19(31-3)27-18(12-4-6-13(7-5-12)21(22,23)24)28(20(16)29)14-8-10-15(30-2)11-9-14/h4-11H,1-3H3,(H2,25,26).
What are the key properties of N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide?
N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide has a molecular weight of 464.54 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-methylsulfanyl-1-(4-methylsulfanylphenyl)-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboximidamide is sourced from PubChem (CID 15980026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).