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

C16H25N5O2 — CID 117080572

IUPAC1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ccnc(N2CCCC2CO)n1
InChIInChI=1S/C16H25N5O2/c22-12-13-4-1-11-21(13)16-18-8-6-14(19-16)17-7-3-10-20-9-2-5-15(20)23/h6,8,13,22H,1-5,7,9-12H2,(H,17,18,19)
InChIKeyUCNTWFVSYOHVFC-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.86
Rot. Bonds7

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

1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117080572) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117080572
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ccnc(N2CCCC2CO)n1
InChIInChI=1S/C16H25N5O2/c22-12-13-4-1-11-21(13)16-18-8-6-14(19-16)17-7-3-10-20-9-2-5-15(20)23/h6,8,13,22H,1-5,7,9-12H2,(H,17,18,19)
InChIKeyUCNTWFVSYOHVFC-UHFFFAOYSA-N
XLogP0.86
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.86
H-Bond Donors ≤ 52
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-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 117080572) is 1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1ccnc(N2CCCC2CO)n1.
What is the InChIKey of 1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is UCNTWFVSYOHVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c22-12-13-4-1-11-21(13)16-18-8-6-14(19-16)17-7-3-10-20-9-2-5-15(20)23/h6,8,13,22H,1-5,7,9-12H2,(H,17,18,19).
What are the key properties of 1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 319.41 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117080572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).