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

C19H22FN5O2S — CID 25267260

IUPAC2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione
SMILESCCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C19H22FN5O2S/c1-4-5-10-28-19-22-15(24(2)3)14-16(23-19)25(18(27)17(26)21-14)11-12-6-8-13(20)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,21,26)
InChIKeyUCLRXYWILWWQOP-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.63
Rot. Bonds7

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

2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione (PubChem CID 25267260) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione.

Molecular Properties

Compound Name2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione
PubChem CID25267260
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC Name2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione
SMILESCCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C19H22FN5O2S/c1-4-5-10-28-19-22-15(24(2)3)14-16(23-19)25(18(27)17(26)21-14)11-12-6-8-13(20)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,21,26)
InChIKeyUCLRXYWILWWQOP-UHFFFAOYSA-N
XLogP2.63
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione?
The IUPAC name of 2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione (CID 25267260) is 2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione.
What is the SMILES notation for 2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione?
The canonical SMILES for 2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione is CCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1.
What is the InChIKey of 2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione?
The InChIKey is UCLRXYWILWWQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-4-5-10-28-19-22-15(24(2)3)14-16(23-19)25(18(27)17(26)21-14)11-12-6-8-13(20)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,21,26).
What are the key properties of 2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione?
2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione has a molecular weight of 403.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-(dimethylamino)-8-[(4-fluorophenyl)methyl]-5H-pteridine-6,7-dione is sourced from PubChem (CID 25267260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).