8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione

C17H21N7O4 — CID 1423096

IUPAC8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21N7O4/c1-21(2)9-8-18-16-19-14-13(15(25)20-17(26)22(14)3)23(16)10-11-4-6-12(7-5-11)24(27)28/h4-7H,8-10H2,1-3H3,(H,18,19)(H,20,25,26)
InChIKeyANPPPPYNAUALDW-UHFFFAOYSA-N
MW387.40 g/mol
LogP0.35
Rot. Bonds7

About 8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione

8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 1423096) has the molecular formula C17H21N7O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
PubChem CID1423096
Molecular FormulaC17H21N7O4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21N7O4/c1-21(2)9-8-18-16-19-14-13(15(25)20-17(26)22(14)3)23(16)10-11-4-6-12(7-5-11)24(27)28/h4-7H,8-10H2,1-3H3,(H,18,19)(H,20,25,26)
InChIKeyANPPPPYNAUALDW-UHFFFAOYSA-N
XLogP0.35
TPSA131.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione (CID 1423096) is 8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione is CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is ANPPPPYNAUALDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O4/c1-21(2)9-8-18-16-19-14-13(15(25)20-17(26)22(14)3)23(16)10-11-4-6-12(7-5-11)24(27)28/h4-7H,8-10H2,1-3H3,(H,18,19)(H,20,25,26).
What are the key properties of 8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 387.40 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethylamino]-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1423096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).