3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione

C23H21F2N5O4 — CID 46047584

IUPAC3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCC(C)CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C23H21F2N5O4/c1-14(2)8-9-28-22(31)20-21(29(23(28)32)19-7-6-16(24)11-18(19)25)26-13-27(20)12-15-4-3-5-17(10-15)30(33)34/h3-7,10-11,13-14H,8-9,12H2,1-2H3
InChIKeyOCKKEECKBCLUNG-UHFFFAOYSA-N
MW469.45 g/mol
LogP3.63
Rot. Bonds7

About 3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione

3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione (PubChem CID 46047584) has the molecular formula C23H21F2N5O4 and a molecular weight of 469.45 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
PubChem CID46047584
Molecular FormulaC23H21F2N5O4
Molecular Weight469.45 g/mol
Exact Mass469.16
IUPAC Name3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
SMILESCC(C)CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(F)cc2F)c1=O
InChIInChI=1S/C23H21F2N5O4/c1-14(2)8-9-28-22(31)20-21(29(23(28)32)19-7-6-16(24)11-18(19)25)26-13-27(20)12-15-4-3-5-17(10-15)30(33)34/h3-7,10-11,13-14H,8-9,12H2,1-2H3
InChIKeyOCKKEECKBCLUNG-UHFFFAOYSA-N
XLogP3.63
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The IUPAC name of 3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione (CID 46047584) is 3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione is CC(C)CCn1c(=O)c2c(ncn2Cc2cccc([N+](=O)[O-])c2)n(-c2ccc(F)cc2F)c1=O.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
The InChIKey is OCKKEECKBCLUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O4/c1-14(2)8-9-28-22(31)20-21(29(23(28)32)19-7-6-16(24)11-18(19)25)26-13-27(20)12-15-4-3-5-17(10-15)30(33)34/h3-7,10-11,13-14H,8-9,12H2,1-2H3.
What are the key properties of 3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione?
3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione has a molecular weight of 469.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-(3-methylbutyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46047584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).