1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione

C21H19N5O4 — CID 46047752

IUPAC1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C21H19N5O4/c1-3-24-20(27)18-19(25(21(24)28)17-10-5-4-7-14(17)2)22-13-23(18)12-15-8-6-9-16(11-15)26(29)30/h4-11,13H,3,12H2,1-2H3
InChIKeyZVMVDCZCJAWTFD-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.63
Rot. Bonds5

About 1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione

1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 46047752) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
PubChem CID46047752
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2C)c1=O
InChIInChI=1S/C21H19N5O4/c1-3-24-20(27)18-19(25(21(24)28)17-10-5-4-7-14(17)2)22-13-23(18)12-15-8-6-9-16(11-15)26(29)30/h4-11,13H,3,12H2,1-2H3
InChIKeyZVMVDCZCJAWTFD-UHFFFAOYSA-N
XLogP2.63
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990612
1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047678
1-ethyl-3-(2-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 42853207
1-benzyl-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46060792
3-(2-chlorophenyl)-1-ethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46158861
1-benzyl-7-ethyl-3-(2-methylphenyl)purine-2,6-dione
CID 83289313
3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853027
7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione
CID 42853089
1-(2-methoxyethyl)-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 42863003
3-(2-methylphenyl)-7-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)purine-2,6-dione
CID 46061631
1-(3-methylbutyl)-3-(2-methylphenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 46047324

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione (CID 46047752) is 1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione is CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccccc2C)c1=O.
What is the InChIKey of 1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is ZVMVDCZCJAWTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-3-24-20(27)18-19(25(21(24)28)17-10-5-4-7-14(17)2)22-13-23(18)12-15-8-6-9-16(11-15)26(29)30/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 405.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46047752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).