2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

C13H16F3N5O3 — CID 69365071

IUPAC2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCNC1(C(C)=O)CN(c2nccc(C(F)(F)F)n2)CCN1C(=O)O
InChIInChI=1S/C13H16F3N5O3/c1-8(22)12(17-2)7-20(5-6-21(12)11(23)24)10-18-4-3-9(19-10)13(14,15)16/h3-4,17H,5-7H2,1-2H3,(H,23,24)
InChIKeyPXVUDBXVYUPNOL-UHFFFAOYSA-N
MW347.30 g/mol
LogP0.80
Rot. Bonds3

About 2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid

2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (PubChem CID 69365071) has the molecular formula C13H16F3N5O3 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
PubChem CID69365071
Molecular FormulaC13H16F3N5O3
Molecular Weight347.30 g/mol
Exact Mass347.12
IUPAC Name2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
SMILESCNC1(C(C)=O)CN(c2nccc(C(F)(F)F)n2)CCN1C(=O)O
InChIInChI=1S/C13H16F3N5O3/c1-8(22)12(17-2)7-20(5-6-21(12)11(23)24)10-18-4-3-9(19-10)13(14,15)16/h3-4,17H,5-7H2,1-2H3,(H,23,24)
InChIKeyPXVUDBXVYUPNOL-UHFFFAOYSA-N
XLogP0.80
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid (CID 69365071) is 2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is CNC1(C(C)=O)CN(c2nccc(C(F)(F)F)n2)CCN1C(=O)O.
What is the InChIKey of 2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is PXVUDBXVYUPNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O3/c1-8(22)12(17-2)7-20(5-6-21(12)11(23)24)10-18-4-3-9(19-10)13(14,15)16/h3-4,17H,5-7H2,1-2H3,(H,23,24).
What are the key properties of 2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid?
2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 347.30 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-(methylamino)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69365071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).