[3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate

C29H34F4N6O8 — CID 159983616

About [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate

[3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate (PubChem CID 159983616) has the molecular formula C29H34F4N6O8 and a molecular weight of 670.62 g/mol. Its IUPAC name is [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate.

Molecular Properties

• Compound Name: [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate
• PubChem CID: 159983616
• Molecular Formula: C29H34F4N6O8
• Molecular Weight: 670.62 g/mol
• Exact Mass: 670.24
• IUPAC Name: [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate
• SMILES: CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)c(OC)c2F)ncc1C(F)(F)F.COC(=O)c1c(OC)cc(N)cc1OC
• InChI: InChI=1S/C19H21F4N5O4.C10H13NO4/c1-24-16-10(19(21,22)23)9-25-18(27-16)26-11-8-12(30-2)13(15(31-3)14(11)20)17(29)28-4-6-32-7-5-28;1-13-7-4-6(11)5-8(14-2)9(7)10(12)15-3/h8-9H,4-7H2,1-3H3,(H2,24,25,26,27);4-5H,11H2,1-3H3
• InChIKey: OGAZHPNDXWSYFI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 168.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.62
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate?

The IUPAC name of [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate (CID 159983616) is [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate.

What is the SMILES notation for [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate?

The canonical SMILES for [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate is CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)c(OC)c2F)ncc1C(F)(F)F.COC(=O)c1c(OC)cc(N)cc1OC.

What is the InChIKey of [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate?

The InChIKey is OGAZHPNDXWSYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O4.C10H13NO4/c1-24-16-10(19(21,22)23)9-25-18(27-16)26-11-8-12(30-2)13(15(31-3)14(11)20)17(29)28-4-6-32-7-5-28;1-13-7-4-6(11)5-8(14-2)9(7)10(12)15-3/h8-9H,4-7H2,1-3H3,(H2,24,25,26,27);4-5H,11H2,1-3H3.

What are the key properties of [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate?

[3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate has a molecular weight of 670.62 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate is sourced from PubChem (CID 159983616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).