2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione

C18H20FN5O2S — CID 25227361

IUPAC2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione
SMILESCCCCSc1nc(NC)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C18H20FN5O2S/c1-3-4-9-27-18-22-14(20-2)13-15(23-18)24(17(26)16(25)21-13)10-11-5-7-12(19)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,21,25)(H,20,22,23)
InChIKeyVXMILTBKDWEHOY-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.60
Rot. Bonds7

About 2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione

2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione (PubChem CID 25227361) has the molecular formula C18H20FN5O2S and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione
PubChem CID25227361
Molecular FormulaC18H20FN5O2S
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Name2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione
SMILESCCCCSc1nc(NC)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C18H20FN5O2S/c1-3-4-9-27-18-22-14(20-2)13-15(23-18)24(17(26)16(25)21-13)10-11-5-7-12(19)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,21,25)(H,20,22,23)
InChIKeyVXMILTBKDWEHOY-UHFFFAOYSA-N
XLogP2.60
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione 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 2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione?
The IUPAC name of 2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione (CID 25227361) is 2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione.
What is the SMILES notation for 2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione?
The canonical SMILES for 2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione is CCCCSc1nc(NC)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1.
What is the InChIKey of 2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione?
The InChIKey is VXMILTBKDWEHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S/c1-3-4-9-27-18-22-14(20-2)13-15(23-18)24(17(26)16(25)21-13)10-11-5-7-12(19)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,21,25)(H,20,22,23).
What are the key properties of 2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione?
2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione has a molecular weight of 389.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-8-[(4-fluorophenyl)methyl]-4-(methylamino)-5H-pteridine-6,7-dione is sourced from PubChem (CID 25227361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).