5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C14H10ClF3N2O3 — CID 137254865

IUPAC5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)c(Cc2cc3c(cc2Cl)OCO3)c(=O)[nH]1
InChIInChI=1S/C14H10ClF3N2O3/c1-6-19-12(14(16,17)18)8(13(21)20-6)2-7-3-10-11(4-9(7)15)23-5-22-10/h3-4H,2,5H2,1H3,(H,19,20,21)
InChIKeyLZZGXYCXRBGWCN-UHFFFAOYSA-N
MW346.69 g/mol
LogP3.07
Rot. Bonds2

About 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137254865) has the molecular formula C14H10ClF3N2O3 and a molecular weight of 346.69 g/mol. Its IUPAC name is 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137254865
Molecular FormulaC14H10ClF3N2O3
Molecular Weight346.69 g/mol
Exact Mass346.03
IUPAC Name5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)c(Cc2cc3c(cc2Cl)OCO3)c(=O)[nH]1
InChIInChI=1S/C14H10ClF3N2O3/c1-6-19-12(14(16,17)18)8(13(21)20-6)2-7-3-10-11(4-9(7)15)23-5-22-10/h3-4H,2,5H2,1H3,(H,19,20,21)
InChIKeyLZZGXYCXRBGWCN-UHFFFAOYSA-N
XLogP3.07
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.69
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 155463798
5-[(2-chlorophenyl)methyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135475132
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135676996
(9S)-9-(2-chloro-6-fluorophenyl)-5-methyl-2,13,15-trioxa-4,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),3(8),4,10,12(16)-pentaen-7-one
CID 95861282
2-amino-5-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137151599
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 18629153
5-[(3,4-dichlorophenyl)methyl]-2-(oxan-4-ylmethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137045577
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783257
2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
CID 137078822
2-(6-chloro-1,3-benzodioxol-5-yl)-2-fluoropropan-1-ol
CID 105424287
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137254865) is 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nc(C(F)(F)F)c(Cc2cc3c(cc2Cl)OCO3)c(=O)[nH]1.
What is the InChIKey of 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LZZGXYCXRBGWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O3/c1-6-19-12(14(16,17)18)8(13(21)20-6)2-7-3-10-11(4-9(7)15)23-5-22-10/h3-4H,2,5H2,1H3,(H,19,20,21).
What are the key properties of 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 346.69 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137254865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).