3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine

C22H22N3O+ — CID 7108247

IUPAC3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine
SMILESCC(C)C[n+]1cnc2oc(-c3ccccc3)c(-c3ccccc3)c2c1N
InChIInChI=1S/C22H21N3O/c1-15(2)13-25-14-24-22-19(21(25)23)18(16-9-5-3-6-10-16)20(26-22)17-11-7-4-8-12-17/h3-12,14-15,23H,13H2,1-2H3/p+1
InChIKeyXDPRDOSWJRRMRX-UHFFFAOYSA-O
MW344.44 g/mol
LogP4.69
Rot. Bonds4

About 3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine

3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine (PubChem CID 7108247) has the molecular formula C22H22N3O+ and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine.

Molecular Properties

Compound Name3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine
PubChem CID7108247
Molecular FormulaC22H22N3O+
Molecular Weight344.44 g/mol
Exact Mass344.18
IUPAC Name3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine
SMILESCC(C)C[n+]1cnc2oc(-c3ccccc3)c(-c3ccccc3)c2c1N
InChIInChI=1S/C22H21N3O/c1-15(2)13-25-14-24-22-19(21(25)23)18(16-9-5-3-6-10-16)20(26-22)17-11-7-4-8-12-17/h3-12,14-15,23H,13H2,1-2H3/p+1
InChIKeyXDPRDOSWJRRMRX-UHFFFAOYSA-O
XLogP4.69
TPSA55.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine?
The IUPAC name of 3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine (CID 7108247) is 3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine.
What is the SMILES notation for 3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine?
The canonical SMILES for 3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine is CC(C)C[n+]1cnc2oc(-c3ccccc3)c(-c3ccccc3)c2c1N.
What is the InChIKey of 3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine?
The InChIKey is XDPRDOSWJRRMRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3O/c1-15(2)13-25-14-24-22-19(21(25)23)18(16-9-5-3-6-10-16)20(26-22)17-11-7-4-8-12-17/h3-12,14-15,23H,13H2,1-2H3/p+1.
What are the key properties of 3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine?
3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine has a molecular weight of 344.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5,6-diphenylfuro[2,3-d]pyrimidin-3-ium-4-amine is sourced from PubChem (CID 7108247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).