4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid

C14H15F3N4O2 — CID 134364193

IUPAC4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid
SMILESCc1nc(C(F)(F)F)nc(N)c1C#CC1CCN(C(=O)O)CC1
InChIInChI=1S/C14H15F3N4O2/c1-8-10(11(18)20-12(19-8)14(15,16)17)3-2-9-4-6-21(7-5-9)13(22)23/h9H,4-7H2,1H3,(H,22,23)(H2,18,19,20)
InChIKeyOEAZRINFFWXNIF-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.13
Rot. Bonds

About 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid

4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid (PubChem CID 134364193) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid
PubChem CID134364193
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid
SMILESCc1nc(C(F)(F)F)nc(N)c1C#CC1CCN(C(=O)O)CC1
InChIInChI=1S/C14H15F3N4O2/c1-8-10(11(18)20-12(19-8)14(15,16)17)3-2-9-4-6-21(7-5-9)13(22)23/h9H,4-7H2,1H3,(H,22,23)(H2,18,19,20)
InChIKeyOEAZRINFFWXNIF-UHFFFAOYSA-N
XLogP2.13
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid (CID 134364193) is 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid is Cc1nc(C(F)(F)F)nc(N)c1C#CC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid?
The InChIKey is OEAZRINFFWXNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-8-10(11(18)20-12(19-8)14(15,16)17)3-2-9-4-6-21(7-5-9)13(22)23/h9H,4-7H2,1H3,(H,22,23)(H2,18,19,20).
What are the key properties of 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid?
4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid has a molecular weight of 328.29 g/mol, XLogP of 2.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 134364193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).