[5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate

C16H13ClF3N6O4+ — CID 87261348

IUPAC[5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate
SMILESCC(=O)O[N+]1(C)N=NN=C1c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H13ClF3N6O4/c1-8(27)30-26(3)14(21-22-23-26)10-6-9(4-5-11(10)17)25-13(28)7-12(16(18,19)20)24(2)15(25)29/h4-7H,1-3H3/q+1
InChIKeySHTYCAKSGZBCMG-UHFFFAOYSA-N
MW445.77 g/mol
LogP2.18
Rot. Bonds3

About [5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate

[5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate (PubChem CID 87261348) has the molecular formula C16H13ClF3N6O4+ and a molecular weight of 445.77 g/mol. Its IUPAC name is [5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate.

Molecular Properties

Compound Name[5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate
PubChem CID87261348
Molecular FormulaC16H13ClF3N6O4+
Molecular Weight445.77 g/mol
Exact Mass445.06
IUPAC Name[5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate
SMILESCC(=O)O[N+]1(C)N=NN=C1c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H13ClF3N6O4/c1-8(27)30-26(3)14(21-22-23-26)10-6-9(4-5-11(10)17)25-13(28)7-12(16(18,19)20)24(2)15(25)29/h4-7H,1-3H3/q+1
InChIKeySHTYCAKSGZBCMG-UHFFFAOYSA-N
XLogP2.18
TPSA107.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.77
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-acetyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009637
3-methylbut-2-en-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 151717131
3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009633
3-(3-but-2-en-2-yloxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 57297712
3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54248393
[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid
CID 70222006
3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20657608
(Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride
CID 59957612
3-(6-chloro-3-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134123749
3-[4-chloro-3-(propan-2-yloxyiminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86748054
N-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-2-sulfonamide
CID 19604913
[5-[[2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]-2-methyltetrazol-2-ium-2-yl] acetate
CID 87261328

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate?
The IUPAC name of [5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate (CID 87261348) is [5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate.
What is the SMILES notation for [5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate?
The canonical SMILES for [5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate is CC(=O)O[N+]1(C)N=NN=C1c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of [5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate?
The InChIKey is SHTYCAKSGZBCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N6O4/c1-8(27)30-26(3)14(21-22-23-26)10-6-9(4-5-11(10)17)25-13(28)7-12(16(18,19)20)24(2)15(25)29/h4-7H,1-3H3/q+1.
What are the key properties of [5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate?
[5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate has a molecular weight of 445.77 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-1-methyltetrazol-1-ium-1-yl] acetate is sourced from PubChem (CID 87261348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).