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

C23H20ClF3N4O2 — CID 146309135

IUPAC8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
SMILESCc1cc(OCCCc2ccncc2)cc2c(=O)[nH]c(-c3cc(C(F)(F)F)ccn3)nc12.Cl
InChIInChI=1S/C23H19F3N4O2.ClH/c1-14-11-17(32-10-2-3-15-4-7-27-8-5-15)13-18-20(14)29-21(30-22(18)31)19-12-16(6-9-28-19)23(24,25)26;/h4-9,11-13H,2-3,10H2,1H3,(H,29,30,31);1H
InChIKeyBOCPSDHQJFZIKH-UHFFFAOYSA-N
MW476.89 g/mol
LogP5.14
Rot. Bonds6

About 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride

8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride (PubChem CID 146309135) has the molecular formula C23H20ClF3N4O2 and a molecular weight of 476.89 g/mol. Its IUPAC name is 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
PubChem CID146309135
Molecular FormulaC23H20ClF3N4O2
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Name8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride
SMILESCc1cc(OCCCc2ccncc2)cc2c(=O)[nH]c(-c3cc(C(F)(F)F)ccn3)nc12.Cl
InChIInChI=1S/C23H19F3N4O2.ClH/c1-14-11-17(32-10-2-3-15-4-7-27-8-5-15)13-18-20(14)29-21(30-22(18)31)19-12-16(6-9-28-19)23(24,25)26;/h4-9,11-13H,2-3,10H2,1H3,(H,29,30,31);1H
InChIKeyBOCPSDHQJFZIKH-UHFFFAOYSA-N
XLogP5.14
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.89
LogP ≤ 55.14
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 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride (CID 146309135) is 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride is Cc1cc(OCCCc2ccncc2)cc2c(=O)[nH]c(-c3cc(C(F)(F)F)ccn3)nc12.Cl.
What is the InChIKey of 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
The InChIKey is BOCPSDHQJFZIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2.ClH/c1-14-11-17(32-10-2-3-15-4-7-27-8-5-15)13-18-20(14)29-21(30-22(18)31)19-12-16(6-9-28-19)23(24,25)26;/h4-9,11-13H,2-3,10H2,1H3,(H,29,30,31);1H.
What are the key properties of 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride?
8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride has a molecular weight of 476.89 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 146309135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).