2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C17H13F3N2O3S — CID 136706644

IUPAC2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1ccc2c(CSc3nc(C(F)(F)F)cc(=O)[nH]3)cc(=O)oc2c1C
InChIInChI=1S/C17H13F3N2O3S/c1-8-3-4-11-10(5-14(24)25-15(11)9(8)2)7-26-16-21-12(17(18,19)20)6-13(23)22-16/h3-6H,7H2,1-2H3,(H,21,22,23)
InChIKeyBWIJTNWOUFYYEG-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.80
Rot. Bonds3

About 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136706644) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136706644
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1ccc2c(CSc3nc(C(F)(F)F)cc(=O)[nH]3)cc(=O)oc2c1C
InChIInChI=1S/C17H13F3N2O3S/c1-8-3-4-11-10(5-14(24)25-15(11)9(8)2)7-26-16-21-12(17(18,19)20)6-13(23)22-16/h3-6H,7H2,1-2H3,(H,21,22,23)
InChIKeyBWIJTNWOUFYYEG-UHFFFAOYSA-N
XLogP3.80
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136706644) is 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1ccc2c(CSc3nc(C(F)(F)F)cc(=O)[nH]3)cc(=O)oc2c1C.
What is the InChIKey of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is BWIJTNWOUFYYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-8-3-4-11-10(5-14(24)25-15(11)9(8)2)7-26-16-21-12(17(18,19)20)6-13(23)22-16/h3-6H,7H2,1-2H3,(H,21,22,23).
What are the key properties of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 382.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136706644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).