6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

C23H18F3N3O2 — CID 146333463

IUPAC6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cccc(C(F)(F)F)c2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C23H18F3N3O2/c24-23(25,26)17-5-1-4-16(13-17)21-28-20-7-6-18(14-19(20)22(30)29-21)31-12-2-3-15-8-10-27-11-9-15/h1,4-11,13-14H,2-3,12H2,(H,28,29,30)
InChIKeyLMPMDPYTUFPRJC-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.02
Rot. Bonds6

About 6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 146333463) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
PubChem CID146333463
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cccc(C(F)(F)F)c2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C23H18F3N3O2/c24-23(25,26)17-5-1-4-16(13-17)21-28-20-7-6-18(14-19(20)22(30)29-21)31-12-2-3-15-8-10-27-11-9-15/h1,4-11,13-14H,2-3,12H2,(H,28,29,30)
InChIKeyLMPMDPYTUFPRJC-UHFFFAOYSA-N
XLogP5.02
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
CID 146309113
2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
CID 146308802
2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one
CID 146308852
2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
CID 164706550
6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 137104076
6-phenoxy-2-phenyl-3H-quinazolin-4-one
CID 166196696
6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
CID 146333535
5-ethyl-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 63613617
2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-3H-quinazolin-4-one
CID 137045271
2-[4-(2-hydroxyethoxy)phenyl]-6-methyl-3H-quinazolin-4-one
CID 136703862
6-chloro-2-[4-(2-hydroxyethoxy)phenyl]-3H-quinazolin-4-one
CID 136703861
2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
CID 23085660

Frequently Asked Questions

What is the IUPAC name of 6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (CID 146333463) is 6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2cccc(C(F)(F)F)c2)nc2ccc(OCCCc3ccncc3)cc12.
What is the InChIKey of 6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is LMPMDPYTUFPRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c24-23(25,26)17-5-1-4-16(13-17)21-28-20-7-6-18(14-19(20)22(30)29-21)31-12-2-3-15-8-10-27-11-9-15/h1,4-11,13-14H,2-3,12H2,(H,28,29,30).
What are the key properties of 6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 425.41 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 146333463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).