2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine

C64H64ClFN18O8 — CID 172919580

About 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine

2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine (PubChem CID 172919580) has the molecular formula C64H64ClFN18O8 and a molecular weight of 1267.78 g/mol. Its IUPAC name is 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine
• PubChem CID: 172919580
• Molecular Formula: C64H64ClFN18O8
• Molecular Weight: 1267.78 g/mol
• Exact Mass: 1266.48
• IUPAC Name: 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine
• SMILES: CCO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1.COc1cc(Nc2ncnc(N)c2/C=N/OCC(=O)N2CCOCC2)ccc1Oc1ccccc1
• InChI: InChI=1S/C24H26N6O5.C21H20FN7O.C19H18ClN5O2/c1-32-21-13-17(7-8-20(21)35-18-5-3-2-4-6-18)29-24-19(23(25)26-16-27-24)14-28-34-15-22(31)30-9-11-33-12-10-30;1-2-30-27-11-18-20(23)24-13-25-21(18)28-17-6-7-19-15(9-17)10-26-29(19)12-14-4-3-5-16(22)8-14;1-26-24-10-15-18(21)22-12-23-19(15)25-14-7-8-17(16(20)9-14)27-11-13-5-3-2-4-6-13/h2-8,13-14,16H,9-12,15H2,1H3,(H3,25,26,27,29);3-11,13H,2,12H2,1H3,(H3,23,24,25,28);2-10,12H,11H2,1H3,(H3,21,22,23,25)/b28-14+;27-11+;24-10+
• InChIKey: BTWQZPRPDSQGLP-OPTQNDLLSA-N
• XLogP: 10.54
• TPSA: 331.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1267.78
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine?

The IUPAC name of 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine (CID 172919580) is 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine?

The canonical SMILES for 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine is CCO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1.COc1cc(Nc2ncnc(N)c2/C=N/OCC(=O)N2CCOCC2)ccc1Oc1ccccc1.

What is the InChIKey of 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine?

The InChIKey is BTWQZPRPDSQGLP-OPTQNDLLSA-N. The full InChI is InChI=1S/C24H26N6O5.C21H20FN7O.C19H18ClN5O2/c1-32-21-13-17(7-8-20(21)35-18-5-3-2-4-6-18)29-24-19(23(25)26-16-27-24)14-28-34-15-22(31)30-9-11-33-12-10-30;1-2-30-27-11-18-20(23)24-13-25-21(18)28-17-6-7-19-15(9-17)10-26-29(19)12-14-4-3-5-16(22)8-14;1-26-24-10-15-18(21)22-12-23-19(15)25-14-7-8-17(16(20)9-14)27-11-13-5-3-2-4-6-13/h2-8,13-14,16H,9-12,15H2,1H3,(H3,25,26,27,29);3-11,13H,2,12H2,1H3,(H3,23,24,25,28);2-10,12H,11H2,1H3,(H3,21,22,23,25)/b28-14+;27-11+;24-10+.

What are the key properties of 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine?

2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine has a molecular weight of 1267.78 g/mol, XLogP of 10.54, 23 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[4-amino-6-(3-methoxy-4-phenoxyanilino)pyrimidin-5-yl]methylideneamino]oxy-1-morpholin-4-ylethanone;4-N-(3-chloro-4-phenylmethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine;5-[(E)-ethoxyiminomethyl]-4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 172919580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).