3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one

C19H22N4O2 — CID 4194806

IUPAC3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC(C)/N=C/c1c(NCc2ccco2)nc2c(C)cccn2c1=O
InChIInChI=1S/C19H22N4O2/c1-4-14(3)20-12-16-17(21-11-15-8-6-10-25-15)22-18-13(2)7-5-9-23(18)19(16)24/h5-10,12,14,21H,4,11H2,1-3H3/b20-12+
InChIKeyWUPHGRKJEJGDKR-UDWIEESQSA-N
MW338.41 g/mol
LogP3.43
Rot. Bonds6

About 3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one

3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 4194806) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID4194806
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC(C)/N=C/c1c(NCc2ccco2)nc2c(C)cccn2c1=O
InChIInChI=1S/C19H22N4O2/c1-4-14(3)20-12-16-17(21-11-15-8-6-10-25-15)22-18-13(2)7-5-9-23(18)19(16)24/h5-10,12,14,21H,4,11H2,1-3H3/b20-12+
InChIKeyWUPHGRKJEJGDKR-UDWIEESQSA-N
XLogP3.43
TPSA71.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 4194806) is 3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one is CCC(C)/N=C/c1c(NCc2ccco2)nc2c(C)cccn2c1=O.
What is the InChIKey of 3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WUPHGRKJEJGDKR-UDWIEESQSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-4-14(3)20-12-16-17(21-11-15-8-6-10-25-15)22-18-13(2)7-5-9-23(18)19(16)24/h5-10,12,14,21H,4,11H2,1-3H3/b20-12+.
What are the key properties of 3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one?
3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 338.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-yliminomethyl)-2-(furan-2-ylmethylamino)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 4194806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).