ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate

C15H21F3N4O2 — CID 50972640

IUPACethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc(C(F)(F)F)nc(C)c2C)CC1
InChIInChI=1S/C15H21F3N4O2/c1-4-24-12(23)9-21-5-7-22(8-6-21)13-10(2)11(3)19-14(20-13)15(16,17)18/h4-9H2,1-3H3
InChIKeyGBSCUJAULRNMSB-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.80
Rot. Bonds4

About ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate

ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate (PubChem CID 50972640) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate
PubChem CID50972640
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Nameethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc(C(F)(F)F)nc(C)c2C)CC1
InChIInChI=1S/C15H21F3N4O2/c1-4-24-12(23)9-21-5-7-22(8-6-21)13-10(2)11(3)19-14(20-13)15(16,17)18/h4-9H2,1-3H3
InChIKeyGBSCUJAULRNMSB-UHFFFAOYSA-N
XLogP1.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(Morpholin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67052719
4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)morpholine trifluoroacetate
CID 86663163
Ethyl 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate
CID 175435519
ethyl 2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate
CID 175936344
4-[5,6-Dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]morpholine
CID 2745463
Methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]acetate
CID 78858521
4-Morpholin-4-yl-6-(trifluoromethyl)pyrimidine-2-carboxylic acid
CID 84019638
Ethyl 2-[ethyl-(5-fluoro-6-methylpyrimidin-4-yl)amino]acetate
CID 103853582
Ethyl 2-[(5-fluoro-6-methylpyrimidin-4-yl)-propylamino]acetate
CID 103907749
2-[[4-(2-Morpholin-4-ylethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]acetic acid
CID 124270014
Methyl 2-[4-[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]acetate
CID 133275079
[(Z)-[(E)-4,4,4-trifluoro-3-(methylideneamino)-2-[4-methyl-5-(methylideneamino)-6-morpholin-4-ylpyrimidin-2-yl]but-2-enylidene]amino]methanamine
CID 143975493

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate (CID 50972640) is ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2nc(C(F)(F)F)nc(C)c2C)CC1.
What is the InChIKey of ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
The InChIKey is GBSCUJAULRNMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-4-24-12(23)9-21-5-7-22(8-6-21)13-10(2)11(3)19-14(20-13)15(16,17)18/h4-9H2,1-3H3.
What are the key properties of ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate has a molecular weight of 346.35 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 50972640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).