3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione

C22H21N5O5 — CID 42853027

IUPAC3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
SMILESCOc1ccccc1-n1c(=O)n(C(C)C)c(=O)c2c1ncn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N5O5/c1-14(2)25-21(28)19-20(26(22(25)29)17-9-4-5-10-18(17)32-3)23-13-24(19)12-15-7-6-8-16(11-15)27(30)31/h4-11,13-14H,12H2,1-3H3
InChIKeyWISNHTZLMLPNEF-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.89
Rot. Bonds6

About 3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione

3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione (PubChem CID 42853027) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
PubChem CID42853027
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione
SMILESCOc1ccccc1-n1c(=O)n(C(C)C)c(=O)c2c1ncn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N5O5/c1-14(2)25-21(28)19-20(26(22(25)29)17-9-4-5-10-18(17)32-3)23-13-24(19)12-15-7-6-8-16(11-15)27(30)31/h4-11,13-14H,12H2,1-3H3
InChIKeyWISNHTZLMLPNEF-UHFFFAOYSA-N
XLogP2.89
TPSA114.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
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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Related Compounds

1-ethyl-3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047752
7-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-propan-2-ylpurine-2,6-dione
CID 46047317
3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047584
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46061825
1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047678
7-benzyl-1-cyclopropyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862789
3-(2-methylphenyl)-7-[(3-nitrophenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]purine-2,6-dione
CID 92990612
7-benzyl-1-cyclopentyl-3-(2-methoxyphenyl)purine-2,6-dione
CID 42862792
1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
7-[(3-nitrophenyl)methyl]-3-phenyl-1-prop-2-enylpurine-2,6-dione
CID 42853089
3-(4-methylphenyl)-7-[(3-methylphenyl)methyl]-1-propan-2-ylpurine-2,6-dione
CID 42853153
1-(2-methoxyethyl)-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 42863003

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The IUPAC name of 3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione (CID 42853027) is 3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione is COc1ccccc1-n1c(=O)n(C(C)C)c(=O)c2c1ncn2Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
The InChIKey is WISNHTZLMLPNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-14(2)25-21(28)19-20(26(22(25)29)17-9-4-5-10-18(17)32-3)23-13-24(19)12-15-7-6-8-16(11-15)27(30)31/h4-11,13-14H,12H2,1-3H3.
What are the key properties of 3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione?
3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione has a molecular weight of 435.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-7-[(3-nitrophenyl)methyl]-1-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 42853027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).