N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C20H25F6N5O6S — CID 155839851

About N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839851) has the molecular formula C20H25F6N5O6S and a molecular weight of 577.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155839851
• Molecular Formula: C20H25F6N5O6S
• Molecular Weight: 577.50 g/mol
• Exact Mass: 577.14
• IUPAC Name: N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCNc1ccnc(C2COCCN2Cc2scnc2C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N5O2S.2C2HF3O2/c1-12-14(24-11-19-12)9-21-6-8-23-10-13(21)16-18-4-3-15(20-16)17-5-7-22-2;2*3-2(4,5)1(6)7/h3-4,11,13H,5-10H2,1-2H3,(H,17,18,20);2*(H,6,7)
• InChIKey: WXNUJOQOPVHBHX-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 147.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155839851) is N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is COCCNc1ccnc(C2COCCN2Cc2scnc2C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WXNUJOQOPVHBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S.2C2HF3O2/c1-12-14(24-11-19-12)9-21-6-8-23-10-13(21)16-18-4-3-15(20-16)17-5-7-22-2;2*3-2(4,5)1(6)7/h3-4,11,13H,5-10H2,1-2H3,(H,17,18,20);2*(H,6,7).

What are the key properties of N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-[4-[(4-methyl-1,3-thiazol-5-yl)methyl]morpholin-3-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).