5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C78H85BrF9N19O9 — CID 158890886

About 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 158890886) has the molecular formula C78H85BrF9N19O9 and a molecular weight of 1683.55 g/mol. Its IUPAC name is 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 158890886
• Molecular Formula: C78H85BrF9N19O9
• Molecular Weight: 1683.55 g/mol
• Exact Mass: 1681.58
• IUPAC Name: 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CC(C)(C)OC(=O)NCCCNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F.COc1cc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc(OC)c1OC.COc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1OC.O=C(C1CC1)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1
• InChI: InChI=1S/C22H27F3N6O3.C21H22F3N5O.C19H19BrN4O3.C16H17F3N4O2/c1-21(2,3)34-20(33)27-10-4-9-26-18-15(22(23,24)25)12-28-19(31-18)29-14-6-7-16-13(11-14)5-8-17(32)30-16;22-21(23,24)17-10-25-20(28-18(17)26-15-5-6-15)27-16-4-3-14-11-29(8-7-13(14)9-16)19(30)12-1-2-12;1-25-15-9-13(10-16(26-2)17(15)27-3)23-19-21-11-14(20)18(24-19)22-12-7-5-4-6-8-12;1-24-12-6-5-10(7-13(12)25-2)22-15-20-8-11(16(17,18)19)14(23-15)21-9-3-4-9/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,27,33)(H,30,32)(H2,26,28,29,31);3-4,9-10,12,15H,1-2,5-8,11H2,(H2,25,26,27,28);4-11H,1-3H3,(H2,21,22,23,24);5-9H,3-4H2,1-2H3,(H2,20,21,22,23)
• InChIKey: JEFJKTCJOXNYAS-UHFFFAOYSA-N
• XLogP: 17.14
• TPSA: 333.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1683.55
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 158890886) is 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CC(C)(C)OC(=O)NCCCNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F.COc1cc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc(OC)c1OC.COc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1OC.O=C(C1CC1)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2C1.

What is the InChIKey of 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is JEFJKTCJOXNYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3.C21H22F3N5O.C19H19BrN4O3.C16H17F3N4O2/c1-21(2,3)34-20(33)27-10-4-9-26-18-15(22(23,24)25)12-28-19(31-18)29-14-6-7-16-13(11-14)5-8-17(32)30-16;22-21(23,24)17-10-25-20(28-18(17)26-15-5-6-15)27-16-4-3-14-11-29(8-7-13(14)9-16)19(30)12-1-2-12;1-25-15-9-13(10-16(26-2)17(15)27-3)23-19-21-11-14(20)18(24-19)22-12-7-5-4-6-8-12;1-24-12-6-5-10(7-13(12)25-2)22-15-20-8-11(16(17,18)19)14(23-15)21-9-3-4-9/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,27,33)(H,30,32)(H2,26,28,29,31);3-4,9-10,12,15H,1-2,5-8,11H2,(H2,25,26,27,28);4-11H,1-3H3,(H2,21,22,23,24);5-9H,3-4H2,1-2H3,(H2,20,21,22,23).

What are the key properties of 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 1683.55 g/mol, XLogP of 17.14, 25 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine;tert-butyl N-[3-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]carbamate;cyclopropyl-[6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158890886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).