1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid

C14H19F3N4O2 — CID 56716177

IUPAC1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid
SMILESCC(C)c1cc(N2CCN(C)C(C(=O)O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H19F3N4O2/c1-8(2)9-6-11(19-13(18-9)14(15,16)17)21-5-4-20(3)10(7-21)12(22)23/h6,8,10H,4-5,7H2,1-3H3,(H,22,23)
InChIKeyNGZHGIYZLAJCHR-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.82
Rot. Bonds3

About 1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid

1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid (PubChem CID 56716177) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid
PubChem CID56716177
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid
SMILESCC(C)c1cc(N2CCN(C)C(C(=O)O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C14H19F3N4O2/c1-8(2)9-6-11(19-13(18-9)14(15,16)17)21-5-4-20(3)10(7-21)12(22)23/h6,8,10H,4-5,7H2,1-3H3,(H,22,23)
InChIKeyNGZHGIYZLAJCHR-UHFFFAOYSA-N
XLogP1.82
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid (CID 56716177) is 1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid is CC(C)c1cc(N2CCN(C)C(C(=O)O)C2)nc(C(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid?
The InChIKey is NGZHGIYZLAJCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-8(2)9-6-11(19-13(18-9)14(15,16)17)21-5-4-20(3)10(7-21)12(22)23/h6,8,10H,4-5,7H2,1-3H3,(H,22,23).
What are the key properties of 1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid?
1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid has a molecular weight of 332.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 56716177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).