6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide

C14H16N4S — CID 107551838

IUPAC6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1cc(C)nc(SCc2ccccc2C)n1
InChIInChI=1S/C14H16N4S/c1-9-5-3-4-6-11(9)8-19-14-17-10(2)7-12(18-14)13(15)16/h3-7H,8H2,1-2H3,(H3,15,16)
InChIKeyBNCLSOUVMDXXFH-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.67
Rot. Bonds4

About 6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide

6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide (PubChem CID 107551838) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide
PubChem CID107551838
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1cc(C)nc(SCc2ccccc2C)n1
InChIInChI=1S/C14H16N4S/c1-9-5-3-4-6-11(9)8-19-14-17-10(2)7-12(18-14)13(15)16/h3-7H,8H2,1-2H3,(H3,15,16)
InChIKeyBNCLSOUVMDXXFH-UHFFFAOYSA-N
XLogP2.67
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide?
The IUPAC name of 6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide (CID 107551838) is 6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide.
What is the SMILES notation for 6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide?
The canonical SMILES for 6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide is [H]/N=C(\N)c1cc(C)nc(SCc2ccccc2C)n1.
What is the InChIKey of 6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide?
The InChIKey is BNCLSOUVMDXXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-9-5-3-4-6-11(9)8-19-14-17-10(2)7-12(18-14)13(15)16/h3-7H,8H2,1-2H3,(H3,15,16).
What are the key properties of 6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide?
6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide has a molecular weight of 272.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboximidamide is sourced from PubChem (CID 107551838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).