6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine

C22H21ClN7O+ — CID 87982215

IUPAC6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine
SMILESCc1ccccc1N1Cc2c(C)cccc2[N+](=O)C1Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C22H21ClN7O/c1-13-7-5-9-17-15(13)10-29(16-8-4-3-6-14(16)2)18(30(17)31)11-28-12-25-19-20(23)26-22(24)27-21(19)28/h3-9,12,18H,10-11H2,1-2H3,(H2,24,26,27)/q+1
InChIKeyPDDIYMVCCDDWCE-UHFFFAOYSA-N
MW434.91 g/mol
LogP4.14
Rot. Bonds3

About 6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine

6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine (PubChem CID 87982215) has the molecular formula C22H21ClN7O+ and a molecular weight of 434.91 g/mol. Its IUPAC name is 6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine
PubChem CID87982215
Molecular FormulaC22H21ClN7O+
Molecular Weight434.91 g/mol
Exact Mass434.15
IUPAC Name6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine
SMILESCc1ccccc1N1Cc2c(C)cccc2[N+](=O)C1Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C22H21ClN7O/c1-13-7-5-9-17-15(13)10-29(16-8-4-3-6-14(16)2)18(30(17)31)11-28-12-25-19-20(23)26-22(24)27-21(19)28/h3-9,12,18H,10-11H2,1-2H3,(H2,24,26,27)/q+1
InChIKeyPDDIYMVCCDDWCE-UHFFFAOYSA-N
XLogP4.14
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine (CID 87982215) is 6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine is Cc1ccccc1N1Cc2c(C)cccc2[N+](=O)C1Cn1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of 6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine?
The InChIKey is PDDIYMVCCDDWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN7O/c1-13-7-5-9-17-15(13)10-29(16-8-4-3-6-14(16)2)18(30(17)31)11-28-12-25-19-20(23)26-22(24)27-21(19)28/h3-9,12,18H,10-11H2,1-2H3,(H2,24,26,27)/q+1.
What are the key properties of 6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine?
6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine has a molecular weight of 434.91 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]methyl]purin-2-amine is sourced from PubChem (CID 87982215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).