2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride

C21H26ClN3O — CID 44663253

IUPAC2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride
SMILESCc1nc([NH+]2CC3(C)CC2CC(C)(C)C3)c2oc3ccccc3c2n1.[Cl-]
InChIInChI=1S/C21H25N3O.ClH/c1-13-22-17-15-7-5-6-8-16(15)25-18(17)19(23-13)24-12-21(4)10-14(24)9-20(2,3)11-21;/h5-8,14H,9-12H2,1-4H3;1H
InChIKeyMDLIYGFTSFTFRO-UHFFFAOYSA-N
MW371.91 g/mol
LogP0.80
Rot. Bonds1

About 2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride

2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride (PubChem CID 44663253) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride.

Molecular Properties

Compound Name2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride
PubChem CID44663253
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride
SMILESCc1nc([NH+]2CC3(C)CC2CC(C)(C)C3)c2oc3ccccc3c2n1.[Cl-]
InChIInChI=1S/C21H25N3O.ClH/c1-13-22-17-15-7-5-6-8-16(15)25-18(17)19(23-13)24-12-21(4)10-14(24)9-20(2,3)11-21;/h5-8,14H,9-12H2,1-4H3;1H
InChIKeyMDLIYGFTSFTFRO-UHFFFAOYSA-N
XLogP0.80
TPSA43.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride?
The IUPAC name of 2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride (CID 44663253) is 2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride.
What is the SMILES notation for 2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride?
The canonical SMILES for 2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride is Cc1nc([NH+]2CC3(C)CC2CC(C)(C)C3)c2oc3ccccc3c2n1.[Cl-].
What is the InChIKey of 2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride?
The InChIKey is MDLIYGFTSFTFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.ClH/c1-13-22-17-15-7-5-6-8-16(15)25-18(17)19(23-13)24-12-21(4)10-14(24)9-20(2,3)11-21;/h5-8,14H,9-12H2,1-4H3;1H.
What are the key properties of 2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride?
2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride has a molecular weight of 371.91 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)-[1]benzofuro[3,2-d]pyrimidine chloride is sourced from PubChem (CID 44663253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).