4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C58H55Br2F3N12O9 — CID 160579323

About 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 160579323) has the molecular formula C58H55Br2F3N12O9 and a molecular weight of 1280.95 g/mol. Its IUPAC name is 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 160579323
• Molecular Formula: C58H55Br2F3N12O9
• Molecular Weight: 1280.95 g/mol
• Exact Mass: 1278.25
• IUPAC Name: 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2ncc(Br)c(Oc3ccccc3CC(C)=O)n2)cc(OC)c1OC.COc1cc(Nc2ncc(Br)c(Oc3ccccc3N)n2)cc(OC)c1OC.FC(F)(F)c1cnc(Nc2ccc3ncccc3c2)nc1NC1CC1
• InChI: InChI=1S/C22H22BrN3O5.C19H19BrN4O4.C17H14F3N5/c1-13(27)9-14-7-5-6-8-17(14)31-21-16(23)12-24-22(26-21)25-15-10-18(28-2)20(30-4)19(11-15)29-3;1-25-15-8-11(9-16(26-2)17(15)27-3)23-19-22-10-12(20)18(24-19)28-14-7-5-4-6-13(14)21;18-17(19,20)13-9-22-16(25-15(13)23-11-3-4-11)24-12-5-6-14-10(8-12)2-1-7-21-14/h5-8,10-12H,9H2,1-4H3,(H,24,25,26);4-10H,21H2,1-3H3,(H,22,23,24);1-2,5-9,11H,3-4H2,(H2,22,23,24,25)
• InChIKey: RBOIWKUQMARBDH-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 255.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.95
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 160579323) is 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(Br)c(Oc3ccccc3CC(C)=O)n2)cc(OC)c1OC.COc1cc(Nc2ncc(Br)c(Oc3ccccc3N)n2)cc(OC)c1OC.FC(F)(F)c1cnc(Nc2ccc3ncccc3c2)nc1NC1CC1.

What is the InChIKey of 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is RBOIWKUQMARBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O5.C19H19BrN4O4.C17H14F3N5/c1-13(27)9-14-7-5-6-8-17(14)31-21-16(23)12-24-22(26-21)25-15-10-18(28-2)20(30-4)19(11-15)29-3;1-25-15-8-11(9-16(26-2)17(15)27-3)23-19-22-10-12(20)18(24-19)28-14-7-5-4-6-13(14)21;18-17(19,20)13-9-22-16(25-15(13)23-11-3-4-11)24-12-5-6-14-10(8-12)2-1-7-21-14/h5-8,10-12H,9H2,1-4H3,(H,24,25,26);4-10H,21H2,1-3H3,(H,22,23,24);1-2,5-9,11H,3-4H2,(H2,22,23,24,25).

What are the key properties of 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 1280.95 g/mol, XLogP of 13.68, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminophenoxy)-5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;1-[2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]propan-2-one;4-N-cyclopropyl-2-N-quinolin-6-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 160579323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).