3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one

C18H27FN4OS — CID 174352523

IUPAC3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one
SMILESCN(C)CCCSc1nc2ccc(F)cc2c(=O)n1CCCN(C)C
InChIInChI=1S/C18H27FN4OS/c1-21(2)9-5-11-23-17(24)15-13-14(19)7-8-16(15)20-18(23)25-12-6-10-22(3)4/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyQCDCQBPJMIFTOS-UHFFFAOYSA-N
MW366.51 g/mol
LogP2.53
Rot. Bonds9

About 3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one

3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one (PubChem CID 174352523) has the molecular formula C18H27FN4OS and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one
PubChem CID174352523
Molecular FormulaC18H27FN4OS
Molecular Weight366.51 g/mol
Exact Mass366.19
IUPAC Name3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one
SMILESCN(C)CCCSc1nc2ccc(F)cc2c(=O)n1CCCN(C)C
InChIInChI=1S/C18H27FN4OS/c1-21(2)9-5-11-23-17(24)15-13-14(19)7-8-16(15)20-18(23)25-12-6-10-22(3)4/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyQCDCQBPJMIFTOS-UHFFFAOYSA-N
XLogP2.53
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one (CID 174352523) is 3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one is CN(C)CCCSc1nc2ccc(F)cc2c(=O)n1CCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one?
The InChIKey is QCDCQBPJMIFTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4OS/c1-21(2)9-5-11-23-17(24)15-13-14(19)7-8-16(15)20-18(23)25-12-6-10-22(3)4/h7-8,13H,5-6,9-12H2,1-4H3.
What are the key properties of 3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one?
3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one has a molecular weight of 366.51 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylsulfanyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 174352523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).