acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde

C63H69FN16O4 — CID 158260626

About acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde

acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde (PubChem CID 158260626) has the molecular formula C63H69FN16O4 and a molecular weight of 1133.35 g/mol. Its IUPAC name is acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde.

Molecular Properties

• Compound Name: acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde
• PubChem CID: 158260626
• Molecular Formula: C63H69FN16O4
• Molecular Weight: 1133.35 g/mol
• Exact Mass: 1132.57
• IUPAC Name: acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde
• SMILES: CC(=O)O.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.Cc1cn[nH]c1.Cc1cnn(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.Cc1cnn(-c2ccccc2C=O)c1.O=Cc1ccccc1F
• InChI: InChI=1S/C25H25N7.C14H19N5.C11H10N2O.C7H5FO.C4H6N2.C2H4O2/c1-16-12-29-31(15-16)21-8-6-5-7-19(21)23-30-20-11-17(18-13-27-24(26)28-14-18)9-10-22(20)32(23)25(2,3)4;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9-6-12-13(7-9)11-5-3-2-4-10(11)8-14;8-7-4-2-1-3-6(7)5-9;1-4-2-5-6-3-4;1-2(3)4/h5-15H,1-4H3,(H2,26,27,28);4-8,19H,15H2,1-3H3,(H2,16,17,18);2-8H,1H3;1-5H;2-3H,1H3,(H,5,6);1H3,(H,3,4)
• InChIKey: LGSHMJGSFHYZLM-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 295.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1133.35
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde?

The IUPAC name of acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde (CID 158260626) is acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde.

What is the SMILES notation for acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde?

The canonical SMILES for acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde is CC(=O)O.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.Cc1cn[nH]c1.Cc1cnn(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)c1.Cc1cnn(-c2ccccc2C=O)c1.O=Cc1ccccc1F.

What is the InChIKey of acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde?

The InChIKey is LGSHMJGSFHYZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7.C14H19N5.C11H10N2O.C7H5FO.C4H6N2.C2H4O2/c1-16-12-29-31(15-16)21-8-6-5-7-19(21)23-30-20-11-17(18-13-27-24(26)28-14-18)9-10-22(20)32(23)25(2,3)4;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9-6-12-13(7-9)11-5-3-2-4-10(11)8-14;8-7-4-2-1-3-6(7)5-9;1-4-2-5-6-3-4;1-2(3)4/h5-15H,1-4H3,(H2,26,27,28);4-8,19H,15H2,1-3H3,(H2,16,17,18);2-8H,1H3;1-5H;2-3H,1H3,(H,5,6);1H3,(H,3,4).

What are the key properties of acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde?

acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde has a molecular weight of 1133.35 g/mol, XLogP of 11.95, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(4-methylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluorobenzaldehyde;4-methyl-1H-pyrazole;2-(4-methylpyrazol-1-yl)benzaldehyde is sourced from PubChem (CID 158260626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).