5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

C15H13F3N2O4 — CID 139759378

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1nc(C(F)(F)F)c(Cc2ccc3c(c2)OCO3)c(=O)n1C
InChIInChI=1S/C15H13F3N2O4/c1-20-13(21)9(12(15(16,17)18)19-14(20)22-2)5-8-3-4-10-11(6-8)24-7-23-10/h3-4,6H,5,7H2,1-2H3
InChIKeyHAUJHSNNGVRFLJ-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.13
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one

5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139759378) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139759378
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1nc(C(F)(F)F)c(Cc2ccc3c(c2)OCO3)c(=O)n1C
InChIInChI=1S/C15H13F3N2O4/c1-20-13(21)9(12(15(16,17)18)19-14(20)22-2)5-8-3-4-10-11(6-8)24-7-23-10/h3-4,6H,5,7H2,1-2H3
InChIKeyHAUJHSNNGVRFLJ-UHFFFAOYSA-N
XLogP2.13
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one (CID 139759378) is 5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is COc1nc(C(F)(F)F)c(Cc2ccc3c(c2)OCO3)c(=O)n1C.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is HAUJHSNNGVRFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-20-13(21)9(12(15(16,17)18)19-14(20)22-2)5-8-3-4-10-11(6-8)24-7-23-10/h3-4,6H,5,7H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one?
5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 342.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139759378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).