carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid

C29H44N6O5 — CID 157292636

About carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid

carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid (PubChem CID 157292636) has the molecular formula C29H44N6O5 and a molecular weight of 556.71 g/mol. Its IUPAC name is carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid.

Molecular Properties

• Compound Name: carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid
• PubChem CID: 157292636
• Molecular Formula: C29H44N6O5
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.34
• IUPAC Name: carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid
• SMILES: C.C=CC(=O)O.CO.Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.O=C=O
• InChI: InChI=1S/C23H32N6.C3H4O2.CO2.CH4O.CH4/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18;1-2-3(4)5;2-1-3;1-2;/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26);2H,1H2,(H,4,5);;2H,1H3;1H4
• InChIKey: BAZFDAGKCMAGMW-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 161.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid?

The IUPAC name of carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid (CID 157292636) is carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid.

What is the SMILES notation for carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid?

The canonical SMILES for carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid is C.C=CC(=O)O.CO.Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1.O=C=O.

What is the InChIKey of carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid?

The InChIKey is BAZFDAGKCMAGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6.C3H4O2.CO2.CH4O.CH4/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18;1-2-3(4)5;2-1-3;1-2;/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26);2H,1H2,(H,4,5);;2H,1H3;1H4.

What are the key properties of carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid?

carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid has a molecular weight of 556.71 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;5-(4,6-dimethyl-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine;methane;methanol;prop-2-enoic acid is sourced from PubChem (CID 157292636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).