2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

C20H18N4O3 — CID 1181793

IUPAC2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIInChI=1S/C20H18N4O3/c1-14-6-7-18-23-19(22-11-16-5-3-9-27-16)17(20(25)24(18)13-14)12-21-10-15-4-2-8-26-15/h2-9,12-13,22H,10-11H2,1H3/b21-12+
InChIKeyKTEXKYBTXXEILD-CIAFOILYSA-N
MW362.39 g/mol
LogP3.42
Rot. Bonds6

About 2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 1181793) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID1181793
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1
InChIInChI=1S/C20H18N4O3/c1-14-6-7-18-23-19(22-11-16-5-3-9-27-16)17(20(25)24(18)13-14)12-21-10-15-4-2-8-26-15/h2-9,12-13,22H,10-11H2,1H3/b21-12+
InChIKeyKTEXKYBTXXEILD-CIAFOILYSA-N
XLogP3.42
TPSA85.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 1181793) is 2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(NCc3ccco3)c(/C=N/Cc3ccco3)c(=O)n2c1.
What is the InChIKey of 2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KTEXKYBTXXEILD-CIAFOILYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-14-6-7-18-23-19(22-11-16-5-3-9-27-16)17(20(25)24(18)13-14)12-21-10-15-4-2-8-26-15/h2-9,12-13,22H,10-11H2,1H3/b21-12+.
What are the key properties of 2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 362.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylamino)-3-(furan-2-ylmethyliminomethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 1181793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).