8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione

C20H19F3N6O3 — CID 154640792

IUPAC8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione
SMILESCn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccc(OC(F)(F)F)cc3)ncc21
InChIInChI=1S/C20H19F3N6O3/c1-28-15-11-24-19(26-16(15)29(18(31)17(28)30)13-4-2-3-5-13)27-25-10-12-6-8-14(9-7-12)32-20(21,22)23/h6-11,13H,2-5H2,1H3,(H,24,26,27)/b25-10+
InChIKeyMEFRTACULGDJGB-KIBLKLHPSA-N
MW448.41 g/mol
LogP2.95
Rot. Bonds5

About 8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione

8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione (PubChem CID 154640792) has the molecular formula C20H19F3N6O3 and a molecular weight of 448.41 g/mol. Its IUPAC name is 8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione.

Molecular Properties

Compound Name8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione
PubChem CID154640792
Molecular FormulaC20H19F3N6O3
Molecular Weight448.41 g/mol
Exact Mass448.15
IUPAC Name8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione
SMILESCn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccc(OC(F)(F)F)cc3)ncc21
InChIInChI=1S/C20H19F3N6O3/c1-28-15-11-24-19(26-16(15)29(18(31)17(28)30)13-4-2-3-5-13)27-25-10-12-6-8-14(9-7-12)32-20(21,22)23/h6-11,13H,2-5H2,1H3,(H,24,26,27)/b25-10+
InChIKeyMEFRTACULGDJGB-KIBLKLHPSA-N
XLogP2.95
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione?
The IUPAC name of 8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione (CID 154640792) is 8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione.
What is the SMILES notation for 8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione?
The canonical SMILES for 8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione is Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccc(OC(F)(F)F)cc3)ncc21.
What is the InChIKey of 8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione?
The InChIKey is MEFRTACULGDJGB-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H19F3N6O3/c1-28-15-11-24-19(26-16(15)29(18(31)17(28)30)13-4-2-3-5-13)27-25-10-12-6-8-14(9-7-12)32-20(21,22)23/h6-11,13H,2-5H2,1H3,(H,24,26,27)/b25-10+.
What are the key properties of 8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione?
8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione has a molecular weight of 448.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-5-methyl-2-[(2E)-2-[[4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]pteridine-6,7-dione is sourced from PubChem (CID 154640792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).