5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one

C20H26N8O3 — CID 1258945

IUPAC5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc21
InChIInChI=1S/C20H26N8O3/c1-25-15-4-3-14(13-16(15)26(2)20(25)29)21-17-22-18(27-5-9-30-10-6-27)24-19(23-17)28-7-11-31-12-8-28/h3-4,13H,5-12H2,1-2H3,(H,21,22,23,24)
InChIKeyQXUOLRNZPNXGDH-UHFFFAOYSA-N
MW426.48 g/mol
LogP0.48
Rot. Bonds4

About 5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one

5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one (PubChem CID 1258945) has the molecular formula C20H26N8O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one
PubChem CID1258945
Molecular FormulaC20H26N8O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc21
InChIInChI=1S/C20H26N8O3/c1-25-15-4-3-14(13-16(15)26(2)20(25)29)21-17-22-18(27-5-9-30-10-6-27)24-19(23-17)28-7-11-31-12-8-28/h3-4,13H,5-12H2,1-2H3,(H,21,22,23,24)
InChIKeyQXUOLRNZPNXGDH-UHFFFAOYSA-N
XLogP0.48
TPSA102.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one (CID 1258945) is 5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc21.
What is the InChIKey of 5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is QXUOLRNZPNXGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O3/c1-25-15-4-3-14(13-16(15)26(2)20(25)29)21-17-22-18(27-5-9-30-10-6-27)24-19(23-17)28-7-11-31-12-8-28/h3-4,13H,5-12H2,1-2H3,(H,21,22,23,24).
What are the key properties of 5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one?
5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 426.48 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 1258945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).