6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one

C21H19Cl2FN4O2 — CID 38963235

IUPAC6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H19Cl2FN4O2/c22-14-4-5-19-15(10-14)21(30)28(13-25-19)12-20(29)27-8-6-26(7-9-27)11-16-17(23)2-1-3-18(16)24/h1-5,10,13H,6-9,11-12H2
InChIKeyZAYHCRAIJWXUNY-UHFFFAOYSA-N
MW449.31 g/mol
LogP3.19
Rot. Bonds4

About 6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one

6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 38963235) has the molecular formula C21H19Cl2FN4O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is 6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID38963235
Molecular FormulaC21H19Cl2FN4O2
Molecular Weight449.31 g/mol
Exact Mass448.09
IUPAC Name6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H19Cl2FN4O2/c22-14-4-5-19-15(10-14)21(30)28(13-25-19)12-20(29)27-8-6-26(7-9-27)11-16-17(23)2-1-3-18(16)24/h1-5,10,13H,6-9,11-12H2
InChIKeyZAYHCRAIJWXUNY-UHFFFAOYSA-N
XLogP3.19
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one (CID 38963235) is 6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one is O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is ZAYHCRAIJWXUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O2/c22-14-4-5-19-15(10-14)21(30)28(13-25-19)12-20(29)27-8-6-26(7-9-27)11-16-17(23)2-1-3-18(16)24/h1-5,10,13H,6-9,11-12H2.
What are the key properties of 6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one?
6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 449.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 38963235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).