6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine

C24H27N8O+ — CID 68966132

IUPAC6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine
SMILESCCC(Nc1nc(N)nc2nc[nH]c12)C1N(c2ccccc2C)Cc2c(C)cccc2[N+]1=O
InChIInChI=1S/C24H27N8O/c1-4-17(28-22-20-21(27-13-26-20)29-24(25)30-22)23-31(18-10-6-5-8-15(18)3)12-16-14(2)9-7-11-19(16)32(23)33/h5-11,13,17,23H,4,12H2,1-3H3,(H4,25,26,27,28,29,30)/q+1
InChIKeyDJILXAMWGXAISF-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.20
Rot. Bonds5

About 6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine

6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine (PubChem CID 68966132) has the molecular formula C24H27N8O+ and a molecular weight of 443.54 g/mol. Its IUPAC name is 6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine
PubChem CID68966132
Molecular FormulaC24H27N8O+
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine
SMILESCCC(Nc1nc(N)nc2nc[nH]c12)C1N(c2ccccc2C)Cc2c(C)cccc2[N+]1=O
InChIInChI=1S/C24H27N8O/c1-4-17(28-22-20-21(27-13-26-20)29-24(25)30-22)23-31(18-10-6-5-8-15(18)3)12-16-14(2)9-7-11-19(16)32(23)33/h5-11,13,17,23H,4,12H2,1-3H3,(H4,25,26,27,28,29,30)/q+1
InChIKeyDJILXAMWGXAISF-UHFFFAOYSA-N
XLogP4.20
TPSA115.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.20
H-Bond Donors ≤ 53
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-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine (CID 68966132) is 6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine is CCC(Nc1nc(N)nc2nc[nH]c12)C1N(c2ccccc2C)Cc2c(C)cccc2[N+]1=O.
What is the InChIKey of 6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine?
The InChIKey is DJILXAMWGXAISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N8O/c1-4-17(28-22-20-21(27-13-26-20)29-24(25)30-22)23-31(18-10-6-5-8-15(18)3)12-16-14(2)9-7-11-19(16)32(23)33/h5-11,13,17,23H,4,12H2,1-3H3,(H4,25,26,27,28,29,30)/q+1.
What are the key properties of 6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine?
6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine has a molecular weight of 443.54 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[1-[5-methyl-3-(2-methylphenyl)-1-oxo-2,4-dihydroquinazolin-1-ium-2-yl]propyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 68966132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).