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'}

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Related Compounds

(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide
CID 46212971
2-[5,6-Bis-(4-methoxy-phenyl)-furo[2,3-d]pyrimidin-4-ylamino]-ethanol
CID 2059510
3-[(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
CID 1583275
2-((5,6-Diphenylfuro(2,3-D)pyrimidin-4-YL)amino)ethanol
CID 1587957
N-phenethyl-5-phenyl-6-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)furo[2,3-d]pyrimidin-4-amine
CID 11540659
5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
CID 17756743
5,6-Diphenylfuro[2,3-d]pyrimidin-4-amine
CID 290208
5,6-Dimethylfuro[2,3-d]pyrimidin-4-amine
CID 290219
Furo[2,3-d]pyrimidine deriv. 7d
CID 5329806
Furo[2,3-d]pyrimidine deriv. 7e
CID 5329807
N-[6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]hexanamide
CID 6539738
4-Acylamino-6-arylfuro[2,3-d]pyrimidine 5
CID 6539739

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).