2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one

C20H18F3N3O2 — CID 630308

IUPAC2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O2/c1-13-24-17-5-3-2-4-15(17)19(27)26(13)14-6-7-18(16(12-14)20(21,22)23)25-8-10-28-11-9-25/h2-7,12H,8-11H2,1H3
InChIKeyPZJHITNEINPUJZ-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.55
Rot. Bonds2

About 2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one

2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 630308) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID630308
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C20H18F3N3O2/c1-13-24-17-5-3-2-4-15(17)19(27)26(13)14-6-7-18(16(12-14)20(21,22)23)25-8-10-28-11-9-25/h2-7,12H,8-11H2,1H3
InChIKeyPZJHITNEINPUJZ-UHFFFAOYSA-N
XLogP3.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 630308) is 2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one is Cc1nc2ccccc2c(=O)n1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is PZJHITNEINPUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-13-24-17-5-3-2-4-15(17)19(27)26(13)14-6-7-18(16(12-14)20(21,22)23)25-8-10-28-11-9-25/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one?
2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 389.38 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 630308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).