2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one

C11H11ClFN3O — CID 117264428

IUPAC2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one
SMILESCNCCn1c(Cl)nc2cc(F)ccc2c1=O
InChIInChI=1S/C11H11ClFN3O/c1-14-4-5-16-10(17)8-3-2-7(13)6-9(8)15-11(16)12/h2-3,6,14H,4-5H2,1H3
InChIKeyZXJPBLMWPZXGBE-UHFFFAOYSA-N
MW255.68 g/mol
LogP1.41
Rot. Bonds3

About 2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one

2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one (PubChem CID 117264428) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one
PubChem CID117264428
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one
SMILESCNCCn1c(Cl)nc2cc(F)ccc2c1=O
InChIInChI=1S/C11H11ClFN3O/c1-14-4-5-16-10(17)8-3-2-7(13)6-9(8)15-11(16)12/h2-3,6,14H,4-5H2,1H3
InChIKeyZXJPBLMWPZXGBE-UHFFFAOYSA-N
XLogP1.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one?
The IUPAC name of 2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one (CID 117264428) is 2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one is CNCCn1c(Cl)nc2cc(F)ccc2c1=O.
What is the InChIKey of 2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one?
The InChIKey is ZXJPBLMWPZXGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c1-14-4-5-16-10(17)8-3-2-7(13)6-9(8)15-11(16)12/h2-3,6,14H,4-5H2,1H3.
What are the key properties of 2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one?
2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one has a molecular weight of 255.68 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-fluoro-3-[2-(methylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 117264428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).