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

C14H11F3N2O3 — CID 139759363

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)c(Cc2ccc3c(c2)OCO3)c(=O)[nH]1
InChIInChI=1S/C14H11F3N2O3/c1-7-18-12(14(15,16)17)9(13(20)19-7)4-8-2-3-10-11(5-8)22-6-21-10/h2-3,5H,4,6H2,1H3,(H,18,19,20)
InChIKeyAOOGXGCPAVDVER-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.42
Rot. Bonds2

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

5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 139759363) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID139759363
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)c(Cc2ccc3c(c2)OCO3)c(=O)[nH]1
InChIInChI=1S/C14H11F3N2O3/c1-7-18-12(14(15,16)17)9(13(20)19-7)4-8-2-3-10-11(5-8)22-6-21-10/h2-3,5H,4,6H2,1H3,(H,18,19,20)
InChIKeyAOOGXGCPAVDVER-UHFFFAOYSA-N
XLogP2.42
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 139759363) is 5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nc(C(F)(F)F)c(Cc2ccc3c(c2)OCO3)c(=O)[nH]1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is AOOGXGCPAVDVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-7-18-12(14(15,16)17)9(13(20)19-7)4-8-2-3-10-11(5-8)22-6-21-10/h2-3,5H,4,6H2,1H3,(H,18,19,20).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 312.25 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 139759363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).