6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C21H27N6O4+ — CID 73402444

IUPAC6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCOc1ccc(NCCCn2c(C)c[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)c(OC)c1
InChIInChI=1S/C21H27N6O4/c1-13-12-27-17-18(24(2)21(29)25(3)19(17)28)23-20(27)26(13)10-6-9-22-15-8-7-14(30-4)11-16(15)31-5/h7-8,11-12,17,22H,6,9-10H2,1-5H3/q+1
InChIKeyXOLWOKZLNDIIML-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.71
Rot. Bonds7

About 6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 73402444) has the molecular formula C21H27N6O4+ and a molecular weight of 427.49 g/mol. Its IUPAC name is 6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID73402444
Molecular FormulaC21H27N6O4+
Molecular Weight427.49 g/mol
Exact Mass427.21
IUPAC Name6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCOc1ccc(NCCCn2c(C)c[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)c(OC)c1
InChIInChI=1S/C21H27N6O4/c1-13-12-27-17-18(24(2)21(29)25(3)19(17)28)23-20(27)26(13)10-6-9-22-15-8-7-14(30-4)11-16(15)31-5/h7-8,11-12,17,22H,6,9-10H2,1-5H3/q+1
InChIKeyXOLWOKZLNDIIML-UHFFFAOYSA-N
XLogP1.71
TPSA92.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[3-(4-methoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402608
6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73394721
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110
2,4-dimethoxy-N-pentylaniline
CID 28570496
N'-(2,4-dimethoxyphenyl)butane-1,4-diamine
CID 82114957
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850
2,4-dimethoxy-N-pent-4-ynylaniline
CID 115871890
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
N-(2,4-dimethoxyphenyl)-3-(2,5-dimethylpyrrol-1-yl)propanamide
CID 110689020
methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643628
2,4-dimethoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561339

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 73402444) is 6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is COc1ccc(NCCCn2c(C)c[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)c(OC)c1.
What is the InChIKey of 6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is XOLWOKZLNDIIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N6O4/c1-13-12-27-17-18(24(2)21(29)25(3)19(17)28)23-20(27)26(13)10-6-9-22-15-8-7-14(30-4)11-16(15)31-5/h7-8,11-12,17,22H,6,9-10H2,1-5H3/q+1.
What are the key properties of 6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 427.49 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 73402444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).