4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione

C19H22N6O2 — CID 41334240

IUPAC4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(NCCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)c1
InChIInChI=1S/C19H22N6O2/c1-12-6-4-7-14(10-12)20-8-5-9-24-13(2)11-25-15-16(21-18(24)25)23(3)19(27)22-17(15)26/h4,6-7,10-11,20H,5,8-9H2,1-3H3,(H,22,26,27)
InChIKeyCWHVVRVTZBRNTG-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.80
Rot. Bonds5

About 4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 41334240) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID41334240
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(NCCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)c1
InChIInChI=1S/C19H22N6O2/c1-12-6-4-7-14(10-12)20-8-5-9-24-13(2)11-25-15-16(21-18(24)25)23(3)19(27)22-17(15)26/h4,6-7,10-11,20H,5,8-9H2,1-3H3,(H,22,26,27)
InChIKeyCWHVVRVTZBRNTG-UHFFFAOYSA-N
XLogP1.80
TPSA89.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione (CID 41334240) is 4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione is Cc1cccc(NCCCn2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)c1.
What is the InChIKey of 4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is CWHVVRVTZBRNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-12-6-4-7-14(10-12)20-8-5-9-24-13(2)11-25-15-16(21-18(24)25)23(3)19(27)22-17(15)26/h4,6-7,10-11,20H,5,8-9H2,1-3H3,(H,22,26,27).
What are the key properties of 4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 366.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 41334240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).