8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one

C29H33F3N4O3S — CID 146333567

IUPAC8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one
SMILESCc1cc(OCCCc2ccncc2)cc2c(=O)n(COCCS(C)(C)C)c(-c3cc(C(F)(F)F)ccn3)nc12
InChIInChI=1S/C29H33F3N4O3S/c1-20-16-23(39-13-5-6-21-7-10-33-11-8-21)18-24-26(20)35-27(25-17-22(9-12-34-25)29(30,31)32)36(28(24)37)19-38-14-15-40(2,3)4/h7-12,16-18H,5-6,13-15,19H2,1-4H3
InChIKeyFWFTZRWMIHOODF-UHFFFAOYSA-N
MW574.67 g/mol
LogP5.86
Rot. Bonds11

About 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one

8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one (PubChem CID 146333567) has the molecular formula C29H33F3N4O3S and a molecular weight of 574.67 g/mol. Its IUPAC name is 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one
PubChem CID146333567
Molecular FormulaC29H33F3N4O3S
Molecular Weight574.67 g/mol
Exact Mass574.22
IUPAC Name8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one
SMILESCc1cc(OCCCc2ccncc2)cc2c(=O)n(COCCS(C)(C)C)c(-c3cc(C(F)(F)F)ccn3)nc12
InChIInChI=1S/C29H33F3N4O3S/c1-20-16-23(39-13-5-6-21-7-10-33-11-8-21)18-24-26(20)35-27(25-17-22(9-12-34-25)29(30,31)32)36(28(24)37)19-38-14-15-40(2,3)4/h7-12,16-18H,5-6,13-15,19H2,1-4H3
InChIKeyFWFTZRWMIHOODF-UHFFFAOYSA-N
XLogP5.86
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one?
The IUPAC name of 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one (CID 146333567) is 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one.
What is the SMILES notation for 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one?
The canonical SMILES for 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one is Cc1cc(OCCCc2ccncc2)cc2c(=O)n(COCCS(C)(C)C)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]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one?
The InChIKey is FWFTZRWMIHOODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O3S/c1-20-16-23(39-13-5-6-21-7-10-33-11-8-21)18-24-26(20)35-27(25-17-22(9-12-34-25)29(30,31)32)36(28(24)37)19-38-14-15-40(2,3)4/h7-12,16-18H,5-6,13-15,19H2,1-4H3.
What are the key properties of 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one?
8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one has a molecular weight of 574.67 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]quinazolin-4-one is sourced from PubChem (CID 146333567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).