4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde

C59H63FN18O5 — CID 158851712

About 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde (PubChem CID 158851712) has the molecular formula C59H63FN18O5 and a molecular weight of 1123.27 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde.

Molecular Properties

• Compound Name: 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde
• PubChem CID: 158851712
• Molecular Formula: C59H63FN18O5
• Molecular Weight: 1123.27 g/mol
• Exact Mass: 1122.52
• IUPAC Name: 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde
• SMILES: C1=NC=NC1.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.COc1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.COc1ccc(-n2cncn2)c(C=O)c1.COc1ccc(F)c(C=O)c1
• InChI: InChI=1S/C24H24N8O.C14H19N5.C10H9N3O2.C8H7FO2.C3H4N2/c1-24(2,3)32-21-7-5-15(16-11-27-23(25)28-12-16)9-19(21)30-22(32)18-10-17(33-4)6-8-20(18)31-14-26-13-29-31;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-15-9-2-3-10(8(4-9)5-14)13-7-11-6-12-13;1-11-7-2-3-8(9)6(4-7)5-10;1-2-5-3-4-1/h5-14H,1-4H3,(H2,25,27,28);4-8,19H,15H2,1-3H3,(H2,16,17,18);2-7H,1H3;2-5H,1H3;1,3H,2H2
• InChIKey: IZNNPNSUDWRVSO-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 307.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.27
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde?

The IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde (CID 158851712) is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde.

What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde?

The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde is C1=NC=NC1.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.COc1ccc(-n2cncn2)c(-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.COc1ccc(-n2cncn2)c(C=O)c1.COc1ccc(F)c(C=O)c1.

What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde?

The InChIKey is IZNNPNSUDWRVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O.C14H19N5.C10H9N3O2.C8H7FO2.C3H4N2/c1-24(2,3)32-21-7-5-15(16-11-27-23(25)28-12-16)9-19(21)30-22(32)18-10-17(33-4)6-8-20(18)31-14-26-13-29-31;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-15-9-2-3-10(8(4-9)5-14)13-7-11-6-12-13;1-11-7-2-3-8(9)6(4-7)5-10;1-2-5-3-4-1/h5-14H,1-4H3,(H2,25,27,28);4-8,19H,15H2,1-3H3,(H2,16,17,18);2-7H,1H3;2-5H,1H3;1,3H,2H2.

What are the key properties of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde?

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde has a molecular weight of 1123.27 g/mol, XLogP of 9.44, 11 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[5-methoxy-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-methoxybenzaldehyde;4H-imidazole;5-methoxy-2-(1,2,4-triazol-1-yl)benzaldehyde is sourced from PubChem (CID 158851712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).