2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one

C16H12F3N3OS — CID 135464205

IUPAC2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one
SMILESCc1nc2ccc(C)c(Sc3ccnc(C(F)(F)F)c3)c2c(=O)[nH]1
InChIInChI=1S/C16H12F3N3OS/c1-8-3-4-11-13(15(23)22-9(2)21-11)14(8)24-10-5-6-20-12(7-10)16(17,18)19/h3-7H,1-2H3,(H,21,22,23)
InChIKeySZWQFMKAPRFHLL-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.10
Rot. Bonds2

About 2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one

2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one (PubChem CID 135464205) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one
PubChem CID135464205
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one
SMILESCc1nc2ccc(C)c(Sc3ccnc(C(F)(F)F)c3)c2c(=O)[nH]1
InChIInChI=1S/C16H12F3N3OS/c1-8-3-4-11-13(15(23)22-9(2)21-11)14(8)24-10-5-6-20-12(7-10)16(17,18)19/h3-7H,1-2H3,(H,21,22,23)
InChIKeySZWQFMKAPRFHLL-UHFFFAOYSA-N
XLogP4.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one (CID 135464205) is 2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one is Cc1nc2ccc(C)c(Sc3ccnc(C(F)(F)F)c3)c2c(=O)[nH]1.
What is the InChIKey of 2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one?
The InChIKey is SZWQFMKAPRFHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c1-8-3-4-11-13(15(23)22-9(2)21-11)14(8)24-10-5-6-20-12(7-10)16(17,18)19/h3-7H,1-2H3,(H,21,22,23).
What are the key properties of 2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one?
2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one has a molecular weight of 351.35 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135464205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).