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

C22H17Cl2F3N4O2 — CID 146308851

IUPAC2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2cc(C(F)(F)F)c(Cl)cn2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C22H16ClF3N4O2.ClH/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);1H
InChIKeyRLKZNRHLULNADE-UHFFFAOYSA-N
MW497.30 g/mol
LogP5.49
Rot. Bonds6

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

2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride (PubChem CID 146308851) has the molecular formula C22H17Cl2F3N4O2 and a molecular weight of 497.30 g/mol. Its IUPAC name is 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
PubChem CID146308851
Molecular FormulaC22H17Cl2F3N4O2
Molecular Weight497.30 g/mol
Exact Mass496.07
IUPAC Name2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(-c2cc(C(F)(F)F)c(Cl)cn2)nc2ccc(OCCCc3ccncc3)cc12
InChIInChI=1S/C22H16ClF3N4O2.ClH/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);1H
InChIKeyRLKZNRHLULNADE-UHFFFAOYSA-N
XLogP5.49
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.30
LogP ≤ 55.49
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 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride (CID 146308851) is 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride is Cl.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;hydrochloride?
The InChIKey is RLKZNRHLULNADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2.ClH/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);1H.
What are the key properties of 2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride?
2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-6-(3-pyridin-4-ylpropoxy)-3H-quinazolin-4-one;hydrochloride has a molecular weight of 497.30 g/mol, XLogP of 5.49, 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;hydrochloride is sourced from PubChem (CID 146308851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).