3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one

C21H21F3N4O2 — CID 56679819

IUPAC3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCOc1ccc(C(F)(F)F)cc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
InChIInChI=1S/C21H21F3N4O2/c1-30-18-7-6-14(21(22,23)24)12-17(18)28-19(13-27-10-8-25-9-11-27)26-16-5-3-2-4-15(16)20(28)29/h2-7,12,25H,8-11,13H2,1H3
InChIKeyMRNMAAQHIHYDLT-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.82
Rot. Bonds4

About 3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one

3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one (PubChem CID 56679819) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one
PubChem CID56679819
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one
SMILESCOc1ccc(C(F)(F)F)cc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
InChIInChI=1S/C21H21F3N4O2/c1-30-18-7-6-14(21(22,23)24)12-17(18)28-19(13-27-10-8-25-9-11-27)26-16-5-3-2-4-15(16)20(28)29/h2-7,12,25H,8-11,13H2,1H3
InChIKeyMRNMAAQHIHYDLT-UHFFFAOYSA-N
XLogP2.82
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The IUPAC name of 3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one (CID 56679819) is 3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The canonical SMILES for 3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one is COc1ccc(C(F)(F)F)cc1-n1c(CN2CCNCC2)nc2ccccc2c1=O.
What is the InChIKey of 3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one?
The InChIKey is MRNMAAQHIHYDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-30-18-7-6-14(21(22,23)24)12-17(18)28-19(13-27-10-8-25-9-11-27)26-16-5-3-2-4-15(16)20(28)29/h2-7,12,25H,8-11,13H2,1H3.
What are the key properties of 3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one?
3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one has a molecular weight of 418.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(piperazin-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 56679819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).