methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium

C21H25F3N7O2+ — CID 153355512

IUPACmethylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium
SMILESC=[N+](c1nc(C)c2c(n1)N(C)[C@@H](C)C(=O)N2C)C1CC(COc2cnc(C(F)(F)F)nc2)C1
InChIInChI=1S/C21H25F3N7O2/c1-11-16-17(29(3)12(2)18(32)31(16)5)28-20(27-11)30(4)14-6-13(7-14)10-33-15-8-25-19(26-9-15)21(22,23)24/h8-9,12-14H,4,6-7,10H2,1-3,5H3/q+1/t12-,13?,14?/m0/s1
InChIKeyCVCICQGFABYVKY-HSBZDZAISA-N
MW464.47 g/mol
LogP2.60
Rot. Bonds5

About methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium

methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium (PubChem CID 153355512) has the molecular formula C21H25F3N7O2+ and a molecular weight of 464.47 g/mol. Its IUPAC name is methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium.

Molecular Properties

Compound Namemethylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium
PubChem CID153355512
Molecular FormulaC21H25F3N7O2+
Molecular Weight464.47 g/mol
Exact Mass464.20
IUPAC Namemethylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium
SMILESC=[N+](c1nc(C)c2c(n1)N(C)[C@@H](C)C(=O)N2C)C1CC(COc2cnc(C(F)(F)F)nc2)C1
InChIInChI=1S/C21H25F3N7O2/c1-11-16-17(29(3)12(2)18(32)31(16)5)28-20(27-11)30(4)14-6-13(7-14)10-33-15-8-25-19(26-9-15)21(22,23)24/h8-9,12-14H,4,6-7,10H2,1-3,5H3/q+1/t12-,13?,14?/m0/s1
InChIKeyCVCICQGFABYVKY-HSBZDZAISA-N
XLogP2.60
TPSA87.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium?
The IUPAC name of methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium (CID 153355512) is methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium.
What is the SMILES notation for methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium?
The canonical SMILES for methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium is C=[N+](c1nc(C)c2c(n1)N(C)[C@@H](C)C(=O)N2C)C1CC(COc2cnc(C(F)(F)F)nc2)C1.
What is the InChIKey of methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium?
The InChIKey is CVCICQGFABYVKY-HSBZDZAISA-N. The full InChI is InChI=1S/C21H25F3N7O2/c1-11-16-17(29(3)12(2)18(32)31(16)5)28-20(27-11)30(4)14-6-13(7-14)10-33-15-8-25-19(26-9-15)21(22,23)24/h8-9,12-14H,4,6-7,10H2,1-3,5H3/q+1/t12-,13?,14?/m0/s1.
What are the key properties of methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium?
methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium has a molecular weight of 464.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]-[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]azanium is sourced from PubChem (CID 153355512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).