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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Related Compounds

2-[(3,5-difluorophenyl)methylsulfanyl]-3-[2-(dimethylamino)ethyl]quinazolin-4-one
CID 51365359
CID 89247124
CID 89247124
4-(6-fluoro-3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide
CID 142437463
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 7582860
3-[3-(dimethylamino)propyl]-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2113560
2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 112776655
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7582874
3-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-dimethylpropan-1-amine
CID 134595270
2-[3-[3-(dimethylamino)propyl]-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81141711
3-[3-(dimethylamino)propyl]-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7582630
3-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanylpropane-1-sulfonamide
CID 56521716
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 7582889

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).