1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid

C38H26F3N5O4 — CID 174818080

IUPAC1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
SMILESCc1c(CC2C(=O)c3c(ccc4c3ccc3ccccc34)C(c3ccc(N=[N+]=[N-])cc3)C2=O)cccc1C(F)(F)F.O=C(O)c1cncnc1
InChIInChI=1S/C33H22F3N3O2.C5H4N2O2/c1-18-21(6-4-8-28(18)33(34,35)36)17-27-31(40)29(20-9-12-22(13-10-20)38-39-37)26-16-15-24-23-7-3-2-5-19(23)11-14-25(24)30(26)32(27)41;8-5(9)4-1-6-3-7-2-4/h2-16,27,29H,17H2,1H3;1-3H,(H,8,9)
InChIKeyDJODWMLFXIBUSW-UHFFFAOYSA-N
MW673.65 g/mol
LogP9.19
Rot. Bonds5

About 1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid

1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid (PubChem CID 174818080) has the molecular formula C38H26F3N5O4 and a molecular weight of 673.65 g/mol. Its IUPAC name is 1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
PubChem CID174818080
Molecular FormulaC38H26F3N5O4
Molecular Weight673.65 g/mol
Exact Mass673.19
IUPAC Name1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid
SMILESCc1c(CC2C(=O)c3c(ccc4c3ccc3ccccc34)C(c3ccc(N=[N+]=[N-])cc3)C2=O)cccc1C(F)(F)F.O=C(O)c1cncnc1
InChIInChI=1S/C33H22F3N3O2.C5H4N2O2/c1-18-21(6-4-8-28(18)33(34,35)36)17-27-31(40)29(20-9-12-22(13-10-20)38-39-37)26-16-15-24-23-7-3-2-5-19(23)11-14-25(24)30(26)32(27)41;8-5(9)4-1-6-3-7-2-4/h2-16,27,29H,17H2,1H3;1-3H,(H,8,9)
InChIKeyDJODWMLFXIBUSW-UHFFFAOYSA-N
XLogP9.19
TPSA145.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.65
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
The IUPAC name of 1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid (CID 174818080) is 1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid is Cc1c(CC2C(=O)c3c(ccc4c3ccc3ccccc34)C(c3ccc(N=[N+]=[N-])cc3)C2=O)cccc1C(F)(F)F.O=C(O)c1cncnc1.
What is the InChIKey of 1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
The InChIKey is DJODWMLFXIBUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N3O2.C5H4N2O2/c1-18-21(6-4-8-28(18)33(34,35)36)17-27-31(40)29(20-9-12-22(13-10-20)38-39-37)26-16-15-24-23-7-3-2-5-19(23)11-14-25(24)30(26)32(27)41;8-5(9)4-1-6-3-7-2-4/h2-16,27,29H,17H2,1H3;1-3H,(H,8,9).
What are the key properties of 1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid?
1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid has a molecular weight of 673.65 g/mol, XLogP of 9.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidophenyl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-1H-chrysene-2,4-dione;pyrimidine-5-carboxylic acid is sourced from PubChem (CID 174818080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).