6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

C90H78F15N25O9 — CID 160875749

About 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one

6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 160875749) has the molecular formula C90H78F15N25O9 and a molecular weight of 1938.75 g/mol. Its IUPAC name is 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
• PubChem CID: 160875749
• Molecular Formula: C90H78F15N25O9
• Molecular Weight: 1938.75 g/mol
• Exact Mass: 1937.62
• IUPAC Name: 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
• SMILES: COCCNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F.FC(F)(F)c1cnc(Nc2ccc3c(c2)CCO3)nc1Nc1ccc2c(c1)OCO2.FC(F)(F)c1cnc(Nc2cnc3[nH]ccc3c2)nc1NC1CC1.O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2N1.O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)OCO5)n3)ccc2N1
• InChI: InChI=1S/C21H16F3N5O3.C20H15F3N4O3.C17H18F3N5O2.C17H16F3N5O.C15H13F3N6/c22-21(23,24)14-9-25-20(27-12-2-4-15-11(7-12)1-6-18(30)28-15)29-19(14)26-13-3-5-16-17(8-13)32-10-31-16;21-20(22,23)14-9-24-19(26-12-1-3-15-11(7-12)5-6-28-15)27-18(14)25-13-2-4-16-17(8-13)30-10-29-16;1-27-7-6-21-15-12(17(18,19)20)9-22-16(25-15)23-11-3-4-13-10(8-11)2-5-14(26)24-13;18-17(19,20)12-8-21-16(25-15(12)22-10-2-3-10)23-11-4-5-13-9(7-11)1-6-14(26)24-13;16-15(17,18)11-7-21-14(24-13(11)22-9-1-2-9)23-10-5-8-3-4-19-12(8)20-6-10/h2-5,7-9H,1,6,10H2,(H,28,30)(H2,25,26,27,29);1-4,7-9H,5-6,10H2,(H2,24,25,26,27);3-4,8-9H,2,5-7H2,1H3,(H,24,26)(H2,21,22,23,25);4-5,7-8,10H,1-3,6H2,(H,24,26)(H2,21,22,23,25);3-7,9H,1-2H2,(H,19,20)(H2,21,22,23,24)
• InChIKey: SMJFSUUSDAKRFI-UHFFFAOYSA-N
• XLogP: 19.81
• TPSA: 420.56 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1938.75
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?

The IUPAC name of 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one (CID 160875749) is 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one.

What is the SMILES notation for 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?

The canonical SMILES for 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is COCCNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F.FC(F)(F)c1cnc(Nc2ccc3c(c2)CCO3)nc1Nc1ccc2c(c1)OCO2.FC(F)(F)c1cnc(Nc2cnc3[nH]ccc3c2)nc1NC1CC1.O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc2N1.O=C1CCc2cc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(c4)OCO5)n3)ccc2N1.

What is the InChIKey of 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?

The InChIKey is SMJFSUUSDAKRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3.C20H15F3N4O3.C17H18F3N5O2.C17H16F3N5O.C15H13F3N6/c22-21(23,24)14-9-25-20(27-12-2-4-15-11(7-12)1-6-18(30)28-15)29-19(14)26-13-3-5-16-17(8-13)32-10-31-16;21-20(22,23)14-9-24-19(26-12-1-3-15-11(7-12)5-6-28-15)27-18(14)25-13-2-4-16-17(8-13)30-10-29-16;1-27-7-6-21-15-12(17(18,19)20)9-22-16(25-15)23-11-3-4-13-10(8-11)2-5-14(26)24-13;18-17(19,20)12-8-21-16(25-15(12)22-10-2-3-10)23-11-4-5-13-9(7-11)1-6-14(26)24-13;16-15(17,18)11-7-21-14(24-13(11)22-9-1-2-9)23-10-5-8-3-4-19-12(8)20-6-10/h2-5,7-9H,1,6,10H2,(H,28,30)(H2,25,26,27,29);1-4,7-9H,5-6,10H2,(H2,24,25,26,27);3-4,8-9H,2,5-7H2,1H3,(H,24,26)(H2,21,22,23,25);4-5,7-8,10H,1-3,6H2,(H,24,26)(H2,21,22,23,25);3-7,9H,1-2H2,(H,19,20)(H2,21,22,23,24).

What are the key properties of 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one?

6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 1938.75 g/mol, XLogP of 19.81, 22 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(1,3-benzodioxol-5-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-(1,3-benzodioxol-5-yl)-2-N-(2,3-dihydro-1-benzofuran-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;6-[[4-(2-methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 160875749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).