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

C23H19F3N4O2 — CID 146309136

IUPAC8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one
SMILESCc1cc(OCCCc2ccncc2)cc2c(=O)[nH]c(-c3cc(C(F)(F)F)ccn3)nc12
InChIInChI=1S/C23H19F3N4O2/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)
InChIKeyCIJKVMFYADBSKD-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.72
Rot. Bonds6

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

8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one (PubChem CID 146309136) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one
PubChem CID146309136
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one
SMILESCc1cc(OCCCc2ccncc2)cc2c(=O)[nH]c(-c3cc(C(F)(F)F)ccn3)nc12
InChIInChI=1S/C23H19F3N4O2/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)
InChIKeyCIJKVMFYADBSKD-UHFFFAOYSA-N
XLogP4.72
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.72
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?
The IUPAC name of 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one (CID 146309136) is 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one is Cc1cc(OCCCc2ccncc2)cc2c(=O)[nH]c(-c3cc(C(F)(F)F)ccn3)nc12.
What is the InChIKey of 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one?
The InChIKey is CIJKVMFYADBSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/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).
What are the key properties of 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one?
8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3H-quinazolin-4-one has a molecular weight of 440.43 g/mol, XLogP of 4.72, 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 is sourced from PubChem (CID 146309136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).