1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid

C18H26N6O2 — CID 56888148

IUPAC1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCNc1nc(C)cc(N2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)n1
InChIInChI=1S/C18H26N6O2/c1-12(2)14-5-8-24(22-14)18(16(25)26)6-9-23(10-7-18)15-11-13(3)20-17(19-4)21-15/h5,8,11-12H,6-7,9-10H2,1-4H3,(H,25,26)(H,19,20,21)
InChIKeyXOPUJOHUKFFIHJ-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.23
Rot. Bonds5

About 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid

1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 56888148) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
PubChem CID56888148
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCNc1nc(C)cc(N2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)n1
InChIInChI=1S/C18H26N6O2/c1-12(2)14-5-8-24(22-14)18(16(25)26)6-9-23(10-7-18)15-11-13(3)20-17(19-4)21-15/h5,8,11-12H,6-7,9-10H2,1-4H3,(H,25,26)(H,19,20,21)
InChIKeyXOPUJOHUKFFIHJ-UHFFFAOYSA-N
XLogP2.23
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid (CID 56888148) is 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid is CNc1nc(C)cc(N2CCC(C(=O)O)(n3ccc(C(C)C)n3)CC2)n1.
What is the InChIKey of 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is XOPUJOHUKFFIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-12(2)14-5-8-24(22-14)18(16(25)26)6-9-23(10-7-18)15-11-13(3)20-17(19-4)21-15/h5,8,11-12H,6-7,9-10H2,1-4H3,(H,25,26)(H,19,20,21).
What are the key properties of 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid?
1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 358.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56888148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).