1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate

C16H23F3N6O4 — CID 175401728

IUPAC1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate
SMILESCC(CN(C)OCCN1CCN(c2ncc(C(F)(F)F)cn2)CC1=O)OC(N)=O
InChIInChI=1S/C16H23F3N6O4/c1-11(29-14(20)27)9-23(2)28-6-5-24-3-4-25(10-13(24)26)15-21-7-12(8-22-15)16(17,18)19/h7-8,11H,3-6,9-10H2,1-2H3,(H2,20,27)
InChIKeyASWPZBRSZZIVET-UHFFFAOYSA-N
MW420.39 g/mol
LogP0.49
Rot. Bonds8

About 1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate

1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate (PubChem CID 175401728) has the molecular formula C16H23F3N6O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate.

Molecular Properties

Compound Name1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate
PubChem CID175401728
Molecular FormulaC16H23F3N6O4
Molecular Weight420.39 g/mol
Exact Mass420.17
IUPAC Name1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate
SMILESCC(CN(C)OCCN1CCN(c2ncc(C(F)(F)F)cn2)CC1=O)OC(N)=O
InChIInChI=1S/C16H23F3N6O4/c1-11(29-14(20)27)9-23(2)28-6-5-24-3-4-25(10-13(24)26)15-21-7-12(8-22-15)16(17,18)19/h7-8,11H,3-6,9-10H2,1-2H3,(H2,20,27)
InChIKeyASWPZBRSZZIVET-UHFFFAOYSA-N
XLogP0.49
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]imidazolidin-1-yl]propan-2-yl carbamate
CID 175531130
5-[1-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]propan-2-yloxy]-2H-phthalazin-1-one
CID 175517664
1-[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl carbamate
CID 175531002
1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one
CID 175528509
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 129105303
[(2S)-1-[(3R)-1-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxypropan-2-yl] carbamate
CID 175268586
2-(2-aminopropylamino)oxy-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 174227916
3-[(2S)-2-hydroxypropoxy]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 146218314
5-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
CID 167442970
4-[4-[(2S)-2-aminopropoxy]-3-fluoro-2-pyridinyl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;hydrochloride
CID 167472112
1-(1-oxo-2H-isoquinolin-4-yl)propan-2-yl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167443006
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967

Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate?
The IUPAC name of 1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate (CID 175401728) is 1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate.
What is the SMILES notation for 1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate?
The canonical SMILES for 1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate is CC(CN(C)OCCN1CCN(c2ncc(C(F)(F)F)cn2)CC1=O)OC(N)=O.
What is the InChIKey of 1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate?
The InChIKey is ASWPZBRSZZIVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N6O4/c1-11(29-14(20)27)9-23(2)28-6-5-24-3-4-25(10-13(24)26)15-21-7-12(8-22-15)16(17,18)19/h7-8,11H,3-6,9-10H2,1-2H3,(H2,20,27).
What are the key properties of 1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate?
1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate has a molecular weight of 420.39 g/mol, XLogP of 0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]amino]propan-2-yl carbamate is sourced from PubChem (CID 175401728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).