(Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine

C18H15ClF3N5O2 — CID 169171583

IUPAC(Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine
SMILESCCO/N=C\CCc1nc(C(F)(F)F)nc2cccc(Oc3ncc(Cl)cn3)c12
InChIInChI=1S/C18H15ClF3N5O2/c1-2-28-25-8-4-6-13-15-12(26-16(27-13)18(20,21)22)5-3-7-14(15)29-17-23-9-11(19)10-24-17/h3,5,7-10H,2,4,6H2,1H3/b25-8-
InChIKeyOKCFCBRWMPSXTP-JAHAZDFLSA-N
MW425.80 g/mol
LogP4.84
Rot. Bonds7

About (Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine

(Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine (PubChem CID 169171583) has the molecular formula C18H15ClF3N5O2 and a molecular weight of 425.80 g/mol. Its IUPAC name is (Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine.

Molecular Properties

Compound Name(Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine
PubChem CID169171583
Molecular FormulaC18H15ClF3N5O2
Molecular Weight425.80 g/mol
Exact Mass425.09
IUPAC Name(Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine
SMILESCCO/N=C\CCc1nc(C(F)(F)F)nc2cccc(Oc3ncc(Cl)cn3)c12
InChIInChI=1S/C18H15ClF3N5O2/c1-2-28-25-8-4-6-13-15-12(26-16(27-13)18(20,21)22)5-3-7-14(15)29-17-23-9-11(19)10-24-17/h3,5,7-10H,2,4,6H2,1H3/b25-8-
InChIKeyOKCFCBRWMPSXTP-JAHAZDFLSA-N
XLogP4.84
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.80
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine?
The IUPAC name of (Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine (CID 169171583) is (Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine.
What is the SMILES notation for (Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine?
The canonical SMILES for (Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine is CCO/N=C\CCc1nc(C(F)(F)F)nc2cccc(Oc3ncc(Cl)cn3)c12.
What is the InChIKey of (Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine?
The InChIKey is OKCFCBRWMPSXTP-JAHAZDFLSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2/c1-2-28-25-8-4-6-13-15-12(26-16(27-13)18(20,21)22)5-3-7-14(15)29-17-23-9-11(19)10-24-17/h3,5,7-10H,2,4,6H2,1H3/b25-8-.
What are the key properties of (Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine?
(Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine has a molecular weight of 425.80 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(5-chloropyrimidin-2-yl)oxy-2-(trifluoromethyl)quinazolin-4-yl]-N-ethoxypropan-1-imine is sourced from PubChem (CID 169171583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).