3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione

C18H21N7O4 — CID 1115637

IUPAC3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H21N7O4/c1-21-7-9-23(10-8-21)17-19-15-14(16(26)20-18(27)22(15)2)24(17)11-12-3-5-13(6-4-12)25(28)29/h3-6H,7-11H2,1-2H3,(H,20,26,27)
InChIKeyBMERCNYAAJPSPL-UHFFFAOYSA-N
MW399.41 g/mol
LogP0.13
Rot. Bonds4

About 3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione

3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 1115637) has the molecular formula C18H21N7O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
PubChem CID1115637
Molecular FormulaC18H21N7O4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC Name3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione
SMILESCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H21N7O4/c1-21-7-9-23(10-8-21)17-19-15-14(16(26)20-18(27)22(15)2)24(17)11-12-3-5-13(6-4-12)25(28)29/h3-6H,7-11H2,1-2H3,(H,20,26,27)
InChIKeyBMERCNYAAJPSPL-UHFFFAOYSA-N
XLogP0.13
TPSA122.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 50.13
H-Bond Donors ≤ 51
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 3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione (CID 1115637) is 3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione is CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is BMERCNYAAJPSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O4/c1-21-7-9-23(10-8-21)17-19-15-14(16(26)20-18(27)22(15)2)24(17)11-12-3-5-13(6-4-12)25(28)29/h3-6H,7-11H2,1-2H3,(H,20,26,27).
What are the key properties of 3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione?
3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 399.41 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylpiperazin-1-yl)-7-[(4-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 1115637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).