3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium

C18H15N2O+ — CID 155610288

IUPAC3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium
SMILESCc1ccccc1-c1c2c(nc[n+]1C)oc1ccccc12
InChIInChI=1S/C18H15N2O/c1-12-7-3-4-8-13(12)17-16-14-9-5-6-10-15(14)21-18(16)19-11-20(17)2/h3-11H,1-2H3/q+1
InChIKeyJZQORGFSABKXDM-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.78
Rot. Bonds1

About 3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium

3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium (PubChem CID 155610288) has the molecular formula C18H15N2O+ and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium.

Molecular Properties

Compound Name3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium
PubChem CID155610288
Molecular FormulaC18H15N2O+
Molecular Weight275.33 g/mol
Exact Mass275.12
IUPAC Name3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium
SMILESCc1ccccc1-c1c2c(nc[n+]1C)oc1ccccc12
InChIInChI=1S/C18H15N2O/c1-12-7-3-4-8-13(12)17-16-14-9-5-6-10-15(14)21-18(16)19-11-20(17)2/h3-11H,1-2H3/q+1
InChIKeyJZQORGFSABKXDM-UHFFFAOYSA-N
XLogP3.78
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-methylphenyl)-[1]benzofuro[3,2-c]pyridin-2-ium
CID 90880561
4-carbazol-9-yl-2-methyl-1-(2-methylphenyl)-[1]benzofuro[2,3-c]pyridin-2-ium
CID 171459284
3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium
CID 154594823
3-methyl-4-(2-methylphenyl)pyrido[3,2-d]pyrimidin-3-ium
CID 123952026
4-(2,3-dimethylphenyl)-3-methylquinazolin-3-ium
CID 170102494
8-cyclobutyl-3-methyl-4-(2-methylphenyl)quinazolin-3-ium
CID 123656345
16,25-dimethyl-17,24-bis(2-methylphenyl)-6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15(20),16,18,21(26),22,24,28(36),29,31,33,37-octadecaene
CID 146383205
2,5-dimethyl-4-(2-methylphenyl)-[1,3]oxazolo[5,4-c]pyridin-5-ium
CID 123379683
3-methyl-2-(2-methylphenyl)-[1]benzofuro[2,3-d][1,3]oxazol-3-ium
CID 164756828
2-tert-butyl-4-methyl-[1]benzofuro[2,3-d]pyrimidine
CID 130259284
1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
CID 140827979
1-methyl-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-b]pyrrol-1-ium
CID 164756849

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium?
The IUPAC name of 3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium (CID 155610288) is 3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium.
What is the SMILES notation for 3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium?
The canonical SMILES for 3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium is Cc1ccccc1-c1c2c(nc[n+]1C)oc1ccccc12.
What is the InChIKey of 3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium?
The InChIKey is JZQORGFSABKXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2O/c1-12-7-3-4-8-13(12)17-16-14-9-5-6-10-15(14)21-18(16)19-11-20(17)2/h3-11H,1-2H3/q+1.
What are the key properties of 3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium?
3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium has a molecular weight of 275.33 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylphenyl)-[1]benzofuro[2,3-d]pyrimidin-3-ium is sourced from PubChem (CID 155610288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).