6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one

C18H17ClFN3O2 — CID 135570353

IUPAC6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one
SMILESCN(CCOc1ccc(F)cc1)Cc1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C18H17ClFN3O2/c1-23(8-9-25-14-5-3-13(20)4-6-14)11-17-21-16-7-2-12(19)10-15(16)18(24)22-17/h2-7,10H,8-9,11H2,1H3,(H,21,22,24)
InChIKeyIQUIPTAWEZIESC-UHFFFAOYSA-N
MW361.80 g/mol
LogP3.23
Rot. Bonds6

About 6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one

6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135570353) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is 6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one
PubChem CID135570353
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC Name6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one
SMILESCN(CCOc1ccc(F)cc1)Cc1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C18H17ClFN3O2/c1-23(8-9-25-14-5-3-13(20)4-6-14)11-17-21-16-7-2-12(19)10-15(16)18(24)22-17/h2-7,10H,8-9,11H2,1H3,(H,21,22,24)
InChIKeyIQUIPTAWEZIESC-UHFFFAOYSA-N
XLogP3.23
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one (CID 135570353) is 6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one is CN(CCOc1ccc(F)cc1)Cc1nc2ccc(Cl)cc2c(=O)[nH]1.
What is the InChIKey of 6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is IQUIPTAWEZIESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c1-23(8-9-25-14-5-3-13(20)4-6-14)11-17-21-16-7-2-12(19)10-15(16)18(24)22-17/h2-7,10H,8-9,11H2,1H3,(H,21,22,24).
What are the key properties of 6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one?
6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 361.80 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[2-(4-fluorophenoxy)ethyl-methylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135570353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).