5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

C19H18F3N5S — CID 89118031

About 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine

5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 89118031) has the molecular formula C19H18F3N5S and a molecular weight of 405.45 g/mol. Its IUPAC name is 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
• PubChem CID: 89118031
• Molecular Formula: C19H18F3N5S
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.12
• IUPAC Name: 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
• SMILES: CC1(c2ncc(-c3cc(N)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CCC1
• InChI: InChI=1S/C19H18F3N5S/c1-18(4-2-5-18)16-25-10-14(28-16)11-7-12(23)9-13(8-11)26-17-24-6-3-15(27-17)19(20,21)22/h3,6-10H,2,4-5,23H2,1H3,(H,24,26,27)
• InChIKey: FOHXXFLUNPOFEX-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 76.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?

The IUPAC name of 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine (CID 89118031) is 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine.

What is the SMILES notation for 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?

The canonical SMILES for 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is CC1(c2ncc(-c3cc(N)cc(Nc4nccc(C(F)(F)F)n4)c3)s2)CCC1.

What is the InChIKey of 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?

The InChIKey is FOHXXFLUNPOFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5S/c1-18(4-2-5-18)16-25-10-14(28-16)11-7-12(23)9-13(8-11)26-17-24-6-3-15(27-17)19(20,21)22/h3,6-10H,2,4-5,23H2,1H3,(H,24,26,27).

What are the key properties of 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine?

5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 405.45 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-methylcyclobutyl)-1,3-thiazol-5-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 89118031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).