N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine

C13H12F3N3S — CID 1483267

IUPACN-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H12F3N3S/c1-8-3-5-9(6-4-8)20-11-7-10(13(14,15)16)18-12(17-2)19-11/h3-7H,1-2H3,(H,17,18,19)
InChIKeySHNHJQUYMCYYBX-UHFFFAOYSA-N
MW299.32 g/mol
LogP4.00
Rot. Bonds3

About N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine

N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 1483267) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID1483267
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC NameN-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H12F3N3S/c1-8-3-5-9(6-4-8)20-11-7-10(13(14,15)16)18-12(17-2)19-11/h3-7H,1-2H3,(H,17,18,19)
InChIKeySHNHJQUYMCYYBX-UHFFFAOYSA-N
XLogP4.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 1483267) is N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine is CNc1nc(Sc2ccc(C)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SHNHJQUYMCYYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S/c1-8-3-5-9(6-4-8)20-11-7-10(13(14,15)16)18-12(17-2)19-11/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 299.32 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 1483267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).