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

C22H18ClF3N4O2 — CID 146309113

IUPAC6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2ccc(C(F)(F)F)cn2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C22H17F3N4O2.ClH/c23-22(24,25)15-3-5-19(27-13-15)20-28-18-6-4-16(12-17(18)21(30)29-20)31-11-1-2-14-7-9-26-10-8-14;/h3-10,12-13H,1-2,11H2,(H,28,29,30);1H
InChIKeyVVRBMFMNHBGLPM-UHFFFAOYSA-N
MW462.86 g/mol
LogP4.83
Rot. Bonds6

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

6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride (PubChem CID 146309113) has the molecular formula C22H18ClF3N4O2 and a molecular weight of 462.86 g/mol. Its IUPAC name is 6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
PubChem CID146309113
Molecular FormulaC22H18ClF3N4O2
Molecular Weight462.86 g/mol
Exact Mass462.11
IUPAC Name6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2ccc(C(F)(F)F)cn2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C22H17F3N4O2.ClH/c23-22(24,25)15-3-5-19(27-13-15)20-28-18-6-4-16(12-17(18)21(30)29-20)31-11-1-2-14-7-9-26-10-8-14;/h3-10,12-13H,1-2,11H2,(H,28,29,30);1H
InChIKeyVVRBMFMNHBGLPM-UHFFFAOYSA-N
XLogP4.83
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride (CID 146309113) is 6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride is Cl.O=c1[nH]c(-c2ccc(C(F)(F)F)cn2)nc2ccc(OCCCc3ccncc3)cc12.
What is the InChIKey of 6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
The InChIKey is VVRBMFMNHBGLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2.ClH/c23-22(24,25)15-3-5-19(27-13-15)20-28-18-6-4-16(12-17(18)21(30)29-20)31-11-1-2-14-7-9-26-10-8-14;/h3-10,12-13H,1-2,11H2,(H,28,29,30);1H.
What are the key properties of 6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride has a molecular weight of 462.86 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-pyridin-4-ylpropoxy)-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 146309113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).