2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C13H11F3N4OS — CID 2808109

IUPAC2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCSc1ccccc1NC(=O)c1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C13H11F3N4OS/c1-22-9-5-3-2-4-8(9)19-11(21)7-6-18-12(17)20-10(7)13(14,15)16/h2-6H,1H3,(H,19,21)(H2,17,18,20)
InChIKeyRMGOSIQCVXRDKU-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.05
Rot. Bonds3

About 2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 2808109) has the molecular formula C13H11F3N4OS and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID2808109
Molecular FormulaC13H11F3N4OS
Molecular Weight328.32 g/mol
Exact Mass328.06
IUPAC Name2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCSc1ccccc1NC(=O)c1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C13H11F3N4OS/c1-22-9-5-3-2-4-8(9)19-11(21)7-6-18-12(17)20-10(7)13(14,15)16/h2-6H,1H3,(H,19,21)(H2,17,18,20)
InChIKeyRMGOSIQCVXRDKU-UHFFFAOYSA-N
XLogP3.05
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 2808109) is 2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is CSc1ccccc1NC(=O)c1cnc(N)nc1C(F)(F)F.
What is the InChIKey of 2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is RMGOSIQCVXRDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4OS/c1-22-9-5-3-2-4-8(9)19-11(21)7-6-18-12(17)20-10(7)13(14,15)16/h2-6H,1H3,(H,19,21)(H2,17,18,20).
What are the key properties of 2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 328.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-methylsulfanylphenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 2808109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).