1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one

C18H20N6O — CID 129086109

IUPAC1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nccc(-n2cnc3ccccc32)n1
InChIInChI=1S/C18H20N6O/c25-17-7-3-11-23(17)12-4-9-19-18-20-10-8-16(22-18)24-13-21-14-5-1-2-6-15(14)24/h1-2,5-6,8,10,13H,3-4,7,9,11-12H2,(H,19,20,22)
InChIKeyYSZNQERZTIEQQE-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.24
Rot. Bonds6

About 1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 129086109) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID129086109
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nccc(-n2cnc3ccccc32)n1
InChIInChI=1S/C18H20N6O/c25-17-7-3-11-23(17)12-4-9-19-18-20-10-8-16(22-18)24-13-21-14-5-1-2-6-15(14)24/h1-2,5-6,8,10,13H,3-4,7,9,11-12H2,(H,19,20,22)
InChIKeyYSZNQERZTIEQQE-UHFFFAOYSA-N
XLogP2.24
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one (CID 129086109) is 1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nccc(-n2cnc3ccccc32)n1.
What is the InChIKey of 1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is YSZNQERZTIEQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c25-17-7-3-11-23(17)12-4-9-19-18-20-10-8-16(22-18)24-13-21-14-5-1-2-6-15(14)24/h1-2,5-6,8,10,13H,3-4,7,9,11-12H2,(H,19,20,22).
What are the key properties of 1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 336.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 129086109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).