1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid

C106H87Cl3F4N22O8 — CID 160555249

About 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid

1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 160555249) has the molecular formula C106H87Cl3F4N22O8 and a molecular weight of 1979.36 g/mol. Its IUPAC name is 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
• PubChem CID: 160555249
• Molecular Formula: C106H87Cl3F4N22O8
• Molecular Weight: 1979.36 g/mol
• Exact Mass: 1976.61
• IUPAC Name: 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
• SMILES: CC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(CC3CC3)ncc12.CC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(N(C)C)ncc12.CC(F)(F)c1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1.CCOc1ncc2c(n1)c(Nc1cccc(C(C)(F)F)c1)nc1cc(C(=O)O)ccc12.CNc1ncc2c(n1)C(Nc1cccc(Cl)c1)Nc1cc(C(C)=O)ccc1-2
• InChI: InChI=1S/C23H19ClN4O.C22H18F2N4O3.C21H18ClN5O.C20H18ClN5O.C20H14F2N4O2/c1-13(29)15-7-8-18-19-12-25-21(9-14-5-6-14)28-22(19)23(27-20(18)10-15)26-17-4-2-3-16(24)11-17;1-3-31-21-25-11-16-15-8-7-12(20(29)30)9-17(15)27-19(18(16)28-21)26-14-6-4-5-13(10-14)22(2,23)24;1-12(28)13-7-8-16-17-11-23-21(27(2)3)26-19(17)20(25-18(16)9-13)24-15-6-4-5-14(22)10-15;1-11(27)12-6-7-15-16-10-23-20(22-2)26-18(16)19(25-17(15)8-12)24-14-5-3-4-13(21)9-14;1-20(21,22)12-3-2-4-13(8-12)25-18-17-15(9-23-10-24-17)14-6-5-11(19(27)28)7-16(14)26-18/h2-4,7-8,10-12,14H,5-6,9H2,1H3,(H,26,27);4-11H,3H2,1-2H3,(H,26,27)(H,29,30);4-11H,1-3H3,(H,24,25);3-10,19,24-25H,1-2H3,(H,22,23,26);2-10H,1H3,(H,25,26)(H,27,28)
• InChIKey: QYPDZTKMJKAXTF-UHFFFAOYSA-N
• XLogP: 25.01
• TPSA: 402.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1979.36
LogP ≤ 5	25.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?

The IUPAC name of 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 160555249) is 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid.

What is the SMILES notation for 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?

The canonical SMILES for 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid is CC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(CC3CC3)ncc12.CC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(N(C)C)ncc12.CC(F)(F)c1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1.CCOc1ncc2c(n1)c(Nc1cccc(C(C)(F)F)c1)nc1cc(C(=O)O)ccc12.CNc1ncc2c(n1)C(Nc1cccc(Cl)c1)Nc1cc(C(C)=O)ccc1-2.

What is the InChIKey of 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?

The InChIKey is QYPDZTKMJKAXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O.C22H18F2N4O3.C21H18ClN5O.C20H18ClN5O.C20H14F2N4O2/c1-13(29)15-7-8-18-19-12-25-21(9-14-5-6-14)28-22(19)23(27-20(18)10-15)26-17-4-2-3-16(24)11-17;1-3-31-21-25-11-16-15-8-7-12(20(29)30)9-17(15)27-19(18(16)28-21)26-14-6-4-5-13(10-14)22(2,23)24;1-12(28)13-7-8-16-17-11-23-21(27(2)3)26-19(17)20(25-18(16)9-13)24-15-6-4-5-14(22)10-15;1-11(27)12-6-7-15-16-10-23-20(22-2)26-18(16)19(25-17(15)8-12)24-14-5-3-4-13(21)9-14;1-20(21,22)12-3-2-4-13(8-12)25-18-17-15(9-23-10-24-17)14-6-5-11(19(27)28)7-16(14)26-18/h2-4,7-8,10-12,14H,5-6,9H2,1H3,(H,26,27);4-11H,3H2,1-2H3,(H,26,27)(H,29,30);4-11H,1-3H3,(H,24,25);3-10,19,24-25H,1-2H3,(H,22,23,26);2-10H,1H3,(H,25,26)(H,27,28).

What are the key properties of 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid?

1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 1979.36 g/mol, XLogP of 25.01, 23 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3-chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 160555249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).