6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione

C18H20N6O5 — CID 137074624

About 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione

6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 137074624) has the molecular formula C18H20N6O5 and a molecular weight of 400.40 g/mol. Its IUPAC name is 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
• PubChem CID: 137074624
• Molecular Formula: C18H20N6O5
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.15
• IUPAC Name: 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
• SMILES: Cn1c(O)c(/C=N/c2cc3[nH]c(=O)[nH]c3cc2N2CCOCC2)c(=O)n(C)c1=O
• InChI: InChI=1S/C18H20N6O5/c1-22-15(25)10(16(26)23(2)18(22)28)9-19-13-7-11-12(21-17(27)20-11)8-14(13)24-3-5-29-6-4-24/h7-9,25H,3-6H2,1-2H3,(H2,20,21,27)/b19-9+
• InChIKey: LDVCJAIIGGGAKK-DJKKODMXSA-N
• XLogP: -0.45
• TPSA: 137.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.40
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?

The IUPAC name of 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione (CID 137074624) is 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione.

What is the SMILES notation for 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?

The canonical SMILES for 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione is Cn1c(O)c(/C=N/c2cc3[nH]c(=O)[nH]c3cc2N2CCOCC2)c(=O)n(C)c1=O.

What is the InChIKey of 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?

The InChIKey is LDVCJAIIGGGAKK-DJKKODMXSA-N. The full InChI is InChI=1S/C18H20N6O5/c1-22-15(25)10(16(26)23(2)18(22)28)9-19-13-7-11-12(21-17(27)20-11)8-14(13)24-3-5-29-6-4-24/h7-9,25H,3-6H2,1-2H3,(H2,20,21,27)/b19-9+.

What are the key properties of 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione?

6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 400.40 g/mol, XLogP of -0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-1,3-dimethyl-5-[(6-morpholin-4-yl-2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 137074624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).