8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one

C114H100F2N36O18 — CID 158418859

IUPAC8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
SMILESCOc1cc(N)cc(Nc2ncc3c(n2)c2cc(OC)c(N)cc2c(=O)n3C)c1.COc1cc(N)cc(Nc2ncc3c(n2)c2cc(OC)c([N+](=O)[O-])cc2c(=O)n3C)c1.COc1cc(N)cc(Nc2ncc3c(n2)c2ccc(N)cc2c(=O)n3C)c1.COc1cc(N)cc(Nc2ncc3c(n2)c2ccc([N+](=O)[O-])cc2c(=O)n3C)c1.Cn1c(=O)c2cc(N)ccc2c2nc(Nc3cc(N)ccc3F)ncc21.Cn1c(=O)c2cc([N+](=O)[O-])ccc2c2nc(Nc3cc(N)ccc3F)ncc21
InChIInChI=1S/C20H18N6O5.C20H20N6O3.C19H16N6O4.C19H18N6O2.C18H13FN6O3.C18H15FN6O/c1-25-16-9-22-20(23-11-4-10(21)5-12(6-11)30-2)24-18(16)13-8-17(31-3)15(26(28)29)7-14(13)19(25)27;1-26-16-9-23-20(24-11-4-10(21)5-12(6-11)28-2)25-18(16)13-8-17(29-3)15(22)7-14(13)19(26)27;1-24-16-9-21-19(22-11-5-10(20)6-13(7-11)29-2)23-17(16)14-4-3-12(25(27)28)8-15(14)18(24)26;1-25-16-9-22-19(23-12-5-11(21)6-13(8-12)27-2)24-17(16)14-4-3-10(20)7-15(14)18(25)26;1-24-15-8-21-18(22-14-6-9(20)2-5-13(14)19)23-16(15)11-4-3-10(25(27)28)7-12(11)17(24)26;1-25-15-8-22-18(23-14-7-10(21)3-5-13(14)19)24-16(15)11-4-2-9(20)6-12(11)17(25)26/h4-9H,21H2,1-3H3,(H,22,23,24);4-9H,21-22H2,1-3H3,(H,23,24,25);3-9H,20H2,1-2H3,(H,21,22,23);3-9H,20-21H2,1-2H3,(H,22,23,24);2-8H,20H2,1H3,(H,21,22,23);2-8H,20-21H2,1H3,(H,22,23,24)
InChIKeyHAFWKILTPPAQSH-UHFFFAOYSA-N
MW2300.28 g/mol
LogP15.65
Rot. Bonds21

About 8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one

8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one (PubChem CID 158418859) has the molecular formula C114H100F2N36O18 and a molecular weight of 2300.28 g/mol. Its IUPAC name is 8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one.

Molecular Properties

Compound Name8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
PubChem CID158418859
Molecular FormulaC114H100F2N36O18
Molecular Weight2300.28 g/mol
Exact Mass2298.80
IUPAC Name8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
SMILESCOc1cc(N)cc(Nc2ncc3c(n2)c2cc(OC)c(N)cc2c(=O)n3C)c1.COc1cc(N)cc(Nc2ncc3c(n2)c2cc(OC)c([N+](=O)[O-])cc2c(=O)n3C)c1.COc1cc(N)cc(Nc2ncc3c(n2)c2ccc(N)cc2c(=O)n3C)c1.COc1cc(N)cc(Nc2ncc3c(n2)c2ccc([N+](=O)[O-])cc2c(=O)n3C)c1.Cn1c(=O)c2cc(N)ccc2c2nc(Nc3cc(N)ccc3F)ncc21.Cn1c(=O)c2cc([N+](=O)[O-])ccc2c2nc(Nc3cc(N)ccc3F)ncc21
InChIInChI=1S/C20H18N6O5.C20H20N6O3.C19H16N6O4.C19H18N6O2.C18H13FN6O3.C18H15FN6O/c1-25-16-9-22-20(23-11-4-10(21)5-12(6-11)30-2)24-18(16)13-8-17(31-3)15(26(28)29)7-14(13)19(25)27;1-26-16-9-23-20(24-11-4-10(21)5-12(6-11)28-2)25-18(16)13-8-17(29-3)15(22)7-14(13)19(26)27;1-24-16-9-21-19(22-11-5-10(20)6-13(7-11)29-2)23-17(16)14-4-3-12(25(27)28)8-15(14)18(24)26;1-25-16-9-22-19(23-12-5-11(21)6-13(8-12)27-2)24-17(16)14-4-3-10(20)7-15(14)18(25)26;1-24-15-8-21-18(22-14-6-9(20)2-5-13(14)19)23-16(15)11-4-3-10(25(27)28)7-12(11)17(24)26;1-25-15-8-22-18(23-14-7-10(21)3-5-13(14)19)24-16(15)11-4-2-9(20)6-12(11)17(25)26/h4-9H,21H2,1-3H3,(H,22,23,24);4-9H,21-22H2,1-3H3,(H,23,24,25);3-9H,20H2,1-2H3,(H,21,22,23);3-9H,20-21H2,1-2H3,(H,22,23,24);2-8H,20H2,1H3,(H,21,22,23);2-8H,20-21H2,1H3,(H,22,23,24)
InChIKeyHAFWKILTPPAQSH-UHFFFAOYSA-N
XLogP15.65
TPSA777.84 Ų
H-Bond Donors15
H-Bond Acceptors51
Rotatable Bonds21
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002300.28
LogP ≤ 515.65
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?
The IUPAC name of 8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one (CID 158418859) is 8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one.
What is the SMILES notation for 8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?
The canonical SMILES for 8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one is COc1cc(N)cc(Nc2ncc3c(n2)c2cc(OC)c(N)cc2c(=O)n3C)c1.COc1cc(N)cc(Nc2ncc3c(n2)c2cc(OC)c([N+](=O)[O-])cc2c(=O)n3C)c1.COc1cc(N)cc(Nc2ncc3c(n2)c2ccc(N)cc2c(=O)n3C)c1.COc1cc(N)cc(Nc2ncc3c(n2)c2ccc([N+](=O)[O-])cc2c(=O)n3C)c1.Cn1c(=O)c2cc(N)ccc2c2nc(Nc3cc(N)ccc3F)ncc21.Cn1c(=O)c2cc([N+](=O)[O-])ccc2c2nc(Nc3cc(N)ccc3F)ncc21.
What is the InChIKey of 8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?
The InChIKey is HAFWKILTPPAQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O5.C20H20N6O3.C19H16N6O4.C19H18N6O2.C18H13FN6O3.C18H15FN6O/c1-25-16-9-22-20(23-11-4-10(21)5-12(6-11)30-2)24-18(16)13-8-17(31-3)15(26(28)29)7-14(13)19(25)27;1-26-16-9-23-20(24-11-4-10(21)5-12(6-11)28-2)25-18(16)13-8-17(29-3)15(22)7-14(13)19(26)27;1-24-16-9-21-19(22-11-5-10(20)6-13(7-11)29-2)23-17(16)14-4-3-12(25(27)28)8-15(14)18(24)26;1-25-16-9-22-19(23-12-5-11(21)6-13(8-12)27-2)24-17(16)14-4-3-10(20)7-15(14)18(25)26;1-24-15-8-21-18(22-14-6-9(20)2-5-13(14)19)23-16(15)11-4-3-10(25(27)28)7-12(11)17(24)26;1-25-15-8-22-18(23-14-7-10(21)3-5-13(14)19)24-16(15)11-4-2-9(20)6-12(11)17(25)26/h4-9H,21H2,1-3H3,(H,22,23,24);4-9H,21-22H2,1-3H3,(H,23,24,25);3-9H,20H2,1-2H3,(H,21,22,23);3-9H,20-21H2,1-2H3,(H,22,23,24);2-8H,20H2,1H3,(H,21,22,23);2-8H,20-21H2,1H3,(H,22,23,24).
What are the key properties of 8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?
8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one has a molecular weight of 2300.28 g/mol, XLogP of 15.65, 21 rotatable bonds, 15 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-(5-amino-2-fluoroanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-9-methoxy-5-methylpyrimido[5,4-c]isoquinolin-6-one;8-amino-2-(3-amino-5-methoxyanilino)-5-methylpyrimido[5,4-c]isoquinolin-6-one;2-(5-amino-2-fluoroanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-9-methoxy-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one;2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one is sourced from PubChem (CID 158418859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).