2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C13H17F3N4O2 — CID 118872124

IUPAC2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)C1CNCCN1c1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O2/c1-7(2)9-6-17-3-4-20(9)12-18-5-8(11(21)22)10(19-12)13(14,15)16/h5,7,9,17H,3-4,6H2,1-2H3,(H,21,22)
InChIKeyYRZDHCCPSDQUNV-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.63
Rot. Bonds3

About 2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 118872124) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID118872124
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCC(C)C1CNCCN1c1ncc(C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C13H17F3N4O2/c1-7(2)9-6-17-3-4-20(9)12-18-5-8(11(21)22)10(19-12)13(14,15)16/h5,7,9,17H,3-4,6H2,1-2H3,(H,21,22)
InChIKeyYRZDHCCPSDQUNV-UHFFFAOYSA-N
XLogP1.63
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 118872124) is 2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CC(C)C1CNCCN1c1ncc(C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is YRZDHCCPSDQUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-7(2)9-6-17-3-4-20(9)12-18-5-8(11(21)22)10(19-12)13(14,15)16/h5,7,9,17H,3-4,6H2,1-2H3,(H,21,22).
What are the key properties of 2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 318.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118872124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).