methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate

C14H20F3N5O2 — CID 133275079

IUPACmethyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2nc(N(C)C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H20F3N5O2/c1-20(2)11-8-10(14(15,16)17)18-13(19-11)22-6-4-21(5-7-22)9-12(23)24-3/h8H,4-7,9H2,1-3H3
InChIKeyHSIGXEHRZXFIMZ-UHFFFAOYSA-N
MW347.34 g/mol
LogP0.86
Rot. Bonds4

About methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate

methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate (PubChem CID 133275079) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate
PubChem CID133275079
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Namemethyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2nc(N(C)C)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H20F3N5O2/c1-20(2)11-8-10(14(15,16)17)18-13(19-11)22-6-4-21(5-7-22)9-12(23)24-3/h8H,4-7,9H2,1-3H3
InChIKeyHSIGXEHRZXFIMZ-UHFFFAOYSA-N
XLogP0.86
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate (CID 133275079) is methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate is COC(=O)CN1CCN(c2nc(N(C)C)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate?
The InChIKey is HSIGXEHRZXFIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-20(2)11-8-10(14(15,16)17)18-13(19-11)22-6-4-21(5-7-22)9-12(23)24-3/h8H,4-7,9H2,1-3H3.
What are the key properties of methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate?
methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate has a molecular weight of 347.34 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 133275079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).