2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C14H11N3O3 — CID 1083179

IUPAC2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(NCc2ccco2)nc2ccccn2c1=O
InChIInChI=1S/C14H11N3O3/c18-9-11-13(15-8-10-4-3-7-20-10)16-12-5-1-2-6-17(12)14(11)19/h1-7,9,15H,8H2
InChIKeyQHBIXOZTUNKGCQ-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.71
Rot. Bonds4

About 2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 1083179) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID1083179
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(NCc2ccco2)nc2ccccn2c1=O
InChIInChI=1S/C14H11N3O3/c18-9-11-13(15-8-10-4-3-7-20-10)16-12-5-1-2-6-17(12)14(11)19/h1-7,9,15H,8H2
InChIKeyQHBIXOZTUNKGCQ-UHFFFAOYSA-N
XLogP1.71
TPSA76.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 1083179) is 2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is O=Cc1c(NCc2ccco2)nc2ccccn2c1=O.
What is the InChIKey of 2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is QHBIXOZTUNKGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-9-11-13(15-8-10-4-3-7-20-10)16-12-5-1-2-6-17(12)14(11)19/h1-7,9,15H,8H2.
What are the key properties of 2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 269.26 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylamino)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 1083179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).