N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C18H15F3N4OS — CID 67430554

About N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 67430554) has the molecular formula C18H15F3N4OS and a molecular weight of 392.41 g/mol. Its IUPAC name is N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 67430554
• Molecular Formula: C18H15F3N4OS
• Molecular Weight: 392.41 g/mol
• Exact Mass: 392.09
• IUPAC Name: N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CO/C=C\c1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1
• InChI: InChI=1S/C18H15F3N4OS/c1-11-7-12(14-10-23-16(27-14)4-6-26-2)9-13(8-11)24-17-22-5-3-15(25-17)18(19,20)21/h3-10H,1-2H3,(H,22,24,25)/b6-4-
• InChIKey: OATHCLOFYQHFEG-XQRVVYSFSA-N
• XLogP: 5.29
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.41
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 67430554) is N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is CO/C=C\c1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1.

What is the InChIKey of N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is OATHCLOFYQHFEG-XQRVVYSFSA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-11-7-12(14-10-23-16(27-14)4-6-26-2)9-13(8-11)24-17-22-5-3-15(25-17)18(19,20)21/h3-10H,1-2H3,(H,22,24,25)/b6-4-.

What are the key properties of N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?

N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 392.41 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(Z)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 67430554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).