4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline

C20H15Cl2FN4O — CID 127043545

IUPAC4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline
SMILESCC(Oc1ncnc2ccc(-c3cnn(C)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H15Cl2FN4O/c1-11(18-15(21)4-5-16(23)19(18)22)28-20-14-7-12(13-8-26-27(2)9-13)3-6-17(14)24-10-25-20/h3-11H,1-2H3
InChIKeyDEZNHJPAZHLOPC-UHFFFAOYSA-N
MW417.27 g/mol
LogP5.62
Rot. Bonds4

About 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline

4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline (PubChem CID 127043545) has the molecular formula C20H15Cl2FN4O and a molecular weight of 417.27 g/mol. Its IUPAC name is 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline
PubChem CID127043545
Molecular FormulaC20H15Cl2FN4O
Molecular Weight417.27 g/mol
Exact Mass416.06
IUPAC Name4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline
SMILESCC(Oc1ncnc2ccc(-c3cnn(C)c3)cc12)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C20H15Cl2FN4O/c1-11(18-15(21)4-5-16(23)19(18)22)28-20-14-7-12(13-8-26-27(2)9-13)3-6-17(14)24-10-25-20/h3-11H,1-2H3
InChIKeyDEZNHJPAZHLOPC-UHFFFAOYSA-N
XLogP5.62
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.27
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline?
The IUPAC name of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline (CID 127043545) is 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline?
The canonical SMILES for 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline is CC(Oc1ncnc2ccc(-c3cnn(C)c3)cc12)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline?
The InChIKey is DEZNHJPAZHLOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN4O/c1-11(18-15(21)4-5-16(23)19(18)22)28-20-14-7-12(13-8-26-27(2)9-13)3-6-17(14)24-10-25-20/h3-11H,1-2H3.
What are the key properties of 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline?
4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline has a molecular weight of 417.27 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(1-methylpyrazol-4-yl)quinazoline is sourced from PubChem (CID 127043545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).