1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

C12H14F3N3O3 — CID 102549310

IUPAC1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCn1c(N2CCCC(C(=O)O)C2)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C12H14F3N3O3/c1-17-9(19)5-8(12(13,14)15)16-11(17)18-4-2-3-7(6-18)10(20)21/h5,7H,2-4,6H2,1H3,(H,20,21)
InChIKeyOKGSSWLAKUWHOT-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.10
Rot. Bonds2

About 1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid

1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (PubChem CID 102549310) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
PubChem CID102549310
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
SMILESCn1c(N2CCCC(C(=O)O)C2)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C12H14F3N3O3/c1-17-9(19)5-8(12(13,14)15)16-11(17)18-4-2-3-7(6-18)10(20)21/h5,7H,2-4,6H2,1H3,(H,20,21)
InChIKeyOKGSSWLAKUWHOT-UHFFFAOYSA-N
XLogP1.10
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-Methyl-6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 97619983
(3S)-1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 97619984
(3R)-1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 97619985
ethyl 1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylate
CID 136741327
1-(6-Oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 136741441
(3S)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 136901055
(3R)-1-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 136901056
(3S)-1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97619927
(3R)-1-(1,4-dimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97619928
(3S)-1-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97619962
(3R)-1-(4-ethyl-1-methyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97619963
(3S)-1-(1,4,5-trimethyl-6-oxopyrimidin-2-yl)piperidine-3-carboxylic acid
CID 97619973

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid (CID 102549310) is 1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is Cn1c(N2CCCC(C(=O)O)C2)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is OKGSSWLAKUWHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-17-9(19)5-8(12(13,14)15)16-11(17)18-4-2-3-7(6-18)10(20)21/h5,7H,2-4,6H2,1H3,(H,20,21).
What are the key properties of 1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid?
1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 102549310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).