[6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate

C22H21F3N4O4 — CID 140519406

IUPAC[6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc2nc(OC(=O)C(F)(F)F)nc(N3CCNC(c4ccccc4)C3)c2cc1OC
InChIInChI=1S/C22H21F3N4O4/c1-31-17-10-14-15(11-18(17)32-2)27-21(33-20(30)22(23,24)25)28-19(14)29-9-8-26-16(12-29)13-6-4-3-5-7-13/h3-7,10-11,16,26H,8-9,12H2,1-2H3
InChIKeyKYLBWVRZCBSMHT-UHFFFAOYSA-N
MW462.43 g/mol
LogP3.27
Rot. Bonds5

About [6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate

[6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140519406) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is [6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate
PubChem CID140519406
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC Name[6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1cc2nc(OC(=O)C(F)(F)F)nc(N3CCNC(c4ccccc4)C3)c2cc1OC
InChIInChI=1S/C22H21F3N4O4/c1-31-17-10-14-15(11-18(17)32-2)27-21(33-20(30)22(23,24)25)28-19(14)29-9-8-26-16(12-29)13-6-4-3-5-7-13/h3-7,10-11,16,26H,8-9,12H2,1-2H3
InChIKeyKYLBWVRZCBSMHT-UHFFFAOYSA-N
XLogP3.27
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate (CID 140519406) is [6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate is COc1cc2nc(OC(=O)C(F)(F)F)nc(N3CCNC(c4ccccc4)C3)c2cc1OC.
What is the InChIKey of [6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is KYLBWVRZCBSMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-31-17-10-14-15(11-18(17)32-2)27-21(33-20(30)22(23,24)25)28-19(14)29-9-8-26-16(12-29)13-6-4-3-5-7-13/h3-7,10-11,16,26H,8-9,12H2,1-2H3.
What are the key properties of [6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate?
[6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 462.43 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-4-(3-phenylpiperazin-1-yl)quinazolin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140519406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).