3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one

C16H20N5O2+ — CID 11255467

IUPAC3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2ncccc2ncn1OC(N1CCCC1)=[N+]1CCCC1
InChIInChI=1S/C16H20N5O2/c22-15-14-13(6-5-7-17-14)18-12-21(15)23-16(19-8-1-2-9-19)20-10-3-4-11-20/h5-7,12H,1-4,8-11H2/q+1
InChIKeySGEJPSNIJBWLBW-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.48
Rot. Bonds1

About 3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one

3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 11255467) has the molecular formula C16H20N5O2+ and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one
PubChem CID11255467
Molecular FormulaC16H20N5O2+
Molecular Weight314.37 g/mol
Exact Mass314.16
IUPAC Name3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2ncccc2ncn1OC(N1CCCC1)=[N+]1CCCC1
InChIInChI=1S/C16H20N5O2/c22-15-14-13(6-5-7-17-14)18-12-21(15)23-16(19-8-1-2-9-19)20-10-3-4-11-20/h5-7,12H,1-4,8-11H2/q+1
InChIKeySGEJPSNIJBWLBW-UHFFFAOYSA-N
XLogP0.48
TPSA63.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one (CID 11255467) is 3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one is O=c1c2ncccc2ncn1OC(N1CCCC1)=[N+]1CCCC1.
What is the InChIKey of 3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is SGEJPSNIJBWLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N5O2/c22-15-14-13(6-5-7-17-14)18-12-21(15)23-16(19-8-1-2-9-19)20-10-3-4-11-20/h5-7,12H,1-4,8-11H2/q+1.
What are the key properties of 3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one?
3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 314.37 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[pyrrolidin-1-ium-1-ylidene(pyrrolidin-1-yl)methoxy]pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 11255467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).