2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one

C22H16ClF3N4O2 — CID 146308852

IUPAC2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(C(F)(F)F)c(Cl)cn2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C22H16ClF3N4O2/c23-17-12-28-19(11-16(17)22(24,25)26)20-29-18-4-3-14(10-15(18)21(31)30-20)32-9-1-2-13-5-7-27-8-6-13/h3-8,10-12H,1-2,9H2,(H,29,30,31)
InChIKeyFLSWSFJTOCLVOM-UHFFFAOYSA-N
MW460.84 g/mol
LogP5.06
Rot. Bonds6

About 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one

2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one (PubChem CID 146308852) has the molecular formula C22H16ClF3N4O2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one
PubChem CID146308852
Molecular FormulaC22H16ClF3N4O2
Molecular Weight460.84 g/mol
Exact Mass460.09
IUPAC Name2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc(C(F)(F)F)c(Cl)cn2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C22H16ClF3N4O2/c23-17-12-28-19(11-16(17)22(24,25)26)20-29-18-4-3-14(10-15(18)21(31)30-20)32-9-1-2-13-5-7-27-8-6-13/h3-8,10-12H,1-2,9H2,(H,29,30,31)
InChIKeyFLSWSFJTOCLVOM-UHFFFAOYSA-N
XLogP5.06
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one with MolForge

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Related Compounds

6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
CID 146309113
2-isoquinolin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
CID 164706550
6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 146333463
2-pyridin-3-yl-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
CID 146308802
6-[3-(4-methylsulfanylphenyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
CID 146333535
8-cyclopropyl-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
CID 146308993
8-methyl-6-(3-pyridin-4-ylpropoxy)-2-pyrrolo[1,2-c]pyrimidin-3-yl-3H-quinazolin-4-one
CID 146308790
2-(4-ethenyl-5-methylsulfanyl-2-pyridinyl)-6-(3-pyridin-4-ylpropoxy)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 153396810
5-(3,4-dichlorophenoxy)-2-(4-ethyl-2-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 160710329
[2-chloro-4-(3-pyridin-4-ylpropoxy)phenyl]methanamine
CID 62945709
6-chloro-2-[4-(2-hydroxyethoxy)phenyl]-3H-quinazolin-4-one
CID 136703861
2-(chloromethyl)-6-(2-methoxyethoxy)-3H-quinazolin-4-one
CID 156870415

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one?
The IUPAC name of 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one (CID 146308852) is 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one?
The canonical SMILES for 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one is O=c1[nH]c(-c2cc(C(F)(F)F)c(Cl)cn2)nc2ccc(OCCCc3ccncc3)cc12.
What is the InChIKey of 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one?
The InChIKey is FLSWSFJTOCLVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2/c23-17-12-28-19(11-16(17)22(24,25)26)20-29-18-4-3-14(10-15(18)21(31)30-20)32-9-1-2-13-5-7-27-8-6-13/h3-8,10-12H,1-2,9H2,(H,29,30,31).
What are the key properties of 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one?
2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one has a molecular weight of 460.84 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one is sourced from PubChem (CID 146308852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).