1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

C13H12N2O3 — CID 169094601

IUPAC1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=Cc1c([O-])[n+](CC2CC2)c2ccccn2c1=O
InChIInChI=1S/C13H12N2O3/c16-8-10-12(17)14-6-2-1-3-11(14)15(13(10)18)7-9-4-5-9/h1-3,6,8-9H,4-5,7H2
InChIKeyNBKAJBUBBJZDCP-UHFFFAOYSA-N
MW244.25 g/mol
LogP-0.12
Rot. Bonds3

About 1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate

1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (PubChem CID 169094601) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
PubChem CID169094601
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate
SMILESO=Cc1c([O-])[n+](CC2CC2)c2ccccn2c1=O
InChIInChI=1S/C13H12N2O3/c16-8-10-12(17)14-6-2-1-3-11(14)15(13(10)18)7-9-4-5-9/h1-3,6,8-9H,4-5,7H2
InChIKeyNBKAJBUBBJZDCP-UHFFFAOYSA-N
XLogP-0.12
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The IUPAC name of 1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate (CID 169094601) is 1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The canonical SMILES for 1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is O=Cc1c([O-])[n+](CC2CC2)c2ccccn2c1=O.
What is the InChIKey of 1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
The InChIKey is NBKAJBUBBJZDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-8-10-12(17)14-6-2-1-3-11(14)15(13(10)18)7-9-4-5-9/h1-3,6,8-9H,4-5,7H2.
What are the key properties of 1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate?
1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate has a molecular weight of 244.25 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-formyl-4-oxopyrido[1,2-a]pyrimidin-1-ium-2-olate is sourced from PubChem (CID 169094601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).