4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide

C128H113ClF2N32O10 — CID 159414002

IUPAC4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide
SMILESCc1ccc(-c2ncnc(Nc3ccc(C(N)=O)c(F)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(C(N)=O)cc3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(Cl)c(CN)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(F)c(CN)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4c(N)nccc4c3)c2O)cc1.[H]/N=C(\N)c1ccc(Nc2ncnc(-c3ccc(C)cc3)c2O)cc1O.[H]/N=C(\N)c1ccc2nc(-c3ncnc(-c4ccccc4)c3O)[nH]c2c1
InChIInChI=1S/C20H17N5O.C18H17ClN4O.C18H15FN4O2.C18H17FN4O.C18H14N6O.C18H17N5O2.C18H16N4O2/c1-12-2-4-13(5-3-12)17-18(26)20(24-11-23-17)25-15-6-7-16-14(10-15)8-9-22-19(16)21;1-11-2-4-12(5-3-11)16-17(24)18(22-10-21-16)23-14-6-7-15(19)13(8-14)9-20;1-10-2-4-11(5-3-10)15-16(24)18(22-9-21-15)23-12-6-7-13(17(20)25)14(19)8-12;1-11-2-4-12(5-3-11)16-17(24)18(22-10-21-16)23-14-6-7-15(19)13(8-14)9-20;19-17(20)11-6-7-12-13(8-11)24-18(23-12)15-16(25)14(21-9-22-15)10-4-2-1-3-5-10;1-10-2-4-11(5-3-10)15-16(25)18(22-9-21-15)23-12-6-7-13(17(19)20)14(24)8-12;1-11-2-4-12(5-3-11)15-16(23)18(21-10-20-15)22-14-8-6-13(7-9-14)17(19)24/h2-11,26H,1H3,(H2,21,22)(H,23,24,25);2-8,10,24H,9,20H2,1H3,(H,21,22,23);2-9,24H,1H3,(H2,20,25)(H,21,22,23);2-8,10,24H,9,20H2,1H3,(H,21,22,23);1-9,25H,(H3,19,20)(H,23,24);2-9,24-25H,1H3,(H3,19,20)(H,21,22,23);2-10,23H,1H3,(H2,19,24)(H,20,21,22)
InChIKeyLOXVXIVRGPUSLO-UHFFFAOYSA-N
MW2332.97 g/mol
LogP23.25
Rot. Bonds26

About 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide

4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide (PubChem CID 159414002) has the molecular formula C128H113ClF2N32O10 and a molecular weight of 2332.97 g/mol. Its IUPAC name is 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide
PubChem CID159414002
Molecular FormulaC128H113ClF2N32O10
Molecular Weight2332.97 g/mol
Exact Mass2330.90
IUPAC Name4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide
SMILESCc1ccc(-c2ncnc(Nc3ccc(C(N)=O)c(F)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(C(N)=O)cc3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(Cl)c(CN)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(F)c(CN)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4c(N)nccc4c3)c2O)cc1.[H]/N=C(\N)c1ccc(Nc2ncnc(-c3ccc(C)cc3)c2O)cc1O.[H]/N=C(\N)c1ccc2nc(-c3ncnc(-c4ccccc4)c3O)[nH]c2c1
InChIInChI=1S/C20H17N5O.C18H17ClN4O.C18H15FN4O2.C18H17FN4O.C18H14N6O.C18H17N5O2.C18H16N4O2/c1-12-2-4-13(5-3-12)17-18(26)20(24-11-23-17)25-15-6-7-16-14(10-15)8-9-22-19(16)21;1-11-2-4-12(5-3-11)16-17(24)18(22-10-21-16)23-14-6-7-15(19)13(8-14)9-20;1-10-2-4-11(5-3-10)15-16(24)18(22-9-21-15)23-12-6-7-13(17(20)25)14(19)8-12;1-11-2-4-12(5-3-11)16-17(24)18(22-10-21-16)23-14-6-7-15(19)13(8-14)9-20;19-17(20)11-6-7-12-13(8-11)24-18(23-12)15-16(25)14(21-9-22-15)10-4-2-1-3-5-10;1-10-2-4-11(5-3-10)15-16(25)18(22-9-21-15)23-12-6-7-13(17(19)20)14(24)8-12;1-11-2-4-12(5-3-11)15-16(23)18(21-10-20-15)22-14-8-6-13(7-9-14)17(19)24/h2-11,26H,1H3,(H2,21,22)(H,23,24,25);2-8,10,24H,9,20H2,1H3,(H,21,22,23);2-9,24H,1H3,(H2,20,25)(H,21,22,23);2-8,10,24H,9,20H2,1H3,(H,21,22,23);1-9,25H,(H3,19,20)(H,23,24);2-9,24-25H,1H3,(H3,19,20)(H,21,22,23);2-10,23H,1H3,(H2,19,24)(H,20,21,22)
InChIKeyLOXVXIVRGPUSLO-UHFFFAOYSA-N
XLogP23.25
TPSA720.03 Ų
H-Bond Donors24
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms173
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002332.97
LogP ≤ 523.25
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide (CID 159414002) is 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide is Cc1ccc(-c2ncnc(Nc3ccc(C(N)=O)c(F)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(C(N)=O)cc3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(Cl)c(CN)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc(F)c(CN)c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4c(N)nccc4c3)c2O)cc1.[H]/N=C(\N)c1ccc(Nc2ncnc(-c3ccc(C)cc3)c2O)cc1O.[H]/N=C(\N)c1ccc2nc(-c3ncnc(-c4ccccc4)c3O)[nH]c2c1.
What is the InChIKey of 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide?
The InChIKey is LOXVXIVRGPUSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O.C18H17ClN4O.C18H15FN4O2.C18H17FN4O.C18H14N6O.C18H17N5O2.C18H16N4O2/c1-12-2-4-13(5-3-12)17-18(26)20(24-11-23-17)25-15-6-7-16-14(10-15)8-9-22-19(16)21;1-11-2-4-12(5-3-11)16-17(24)18(22-10-21-16)23-14-6-7-15(19)13(8-14)9-20;1-10-2-4-11(5-3-10)15-16(24)18(22-9-21-15)23-12-6-7-13(17(20)25)14(19)8-12;1-11-2-4-12(5-3-11)16-17(24)18(22-10-21-16)23-14-6-7-15(19)13(8-14)9-20;19-17(20)11-6-7-12-13(8-11)24-18(23-12)15-16(25)14(21-9-22-15)10-4-2-1-3-5-10;1-10-2-4-11(5-3-10)15-16(25)18(22-9-21-15)23-12-6-7-13(17(19)20)14(24)8-12;1-11-2-4-12(5-3-11)15-16(23)18(21-10-20-15)22-14-8-6-13(7-9-14)17(19)24/h2-11,26H,1H3,(H2,21,22)(H,23,24,25);2-8,10,24H,9,20H2,1H3,(H,21,22,23);2-9,24H,1H3,(H2,20,25)(H,21,22,23);2-8,10,24H,9,20H2,1H3,(H,21,22,23);1-9,25H,(H3,19,20)(H,23,24);2-9,24-25H,1H3,(H3,19,20)(H,21,22,23);2-10,23H,1H3,(H2,19,24)(H,20,21,22).
What are the key properties of 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide?
4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide has a molecular weight of 2332.97 g/mol, XLogP of 23.25, 26 rotatable bonds, 24 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-aminoisoquinolin-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-chloroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[3-(aminomethyl)-4-fluoroanilino]-6-(4-methylphenyl)pyrimidin-5-ol;2-fluoro-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-hydroxy-4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzenecarboximidamide;4-[[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide;2-(5-hydroxy-6-phenylpyrimidin-4-yl)-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 159414002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).