1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

C16H21N5O4 — CID 56904311

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCOc1cc(OC)nc(N2CCC(C(=O)O)(n3cc(C)cn3)CC2)n1
InChIInChI=1S/C16H21N5O4/c1-11-9-17-21(10-11)16(14(22)23)4-6-20(7-5-16)15-18-12(24-2)8-13(19-15)25-3/h8-10H,4-7H2,1-3H3,(H,22,23)
InChIKeyUERPDXFLGAAVJU-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.08
Rot. Bonds5

About 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 56904311) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
PubChem CID56904311
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCOc1cc(OC)nc(N2CCC(C(=O)O)(n3cc(C)cn3)CC2)n1
InChIInChI=1S/C16H21N5O4/c1-11-9-17-21(10-11)16(14(22)23)4-6-20(7-5-16)15-18-12(24-2)8-13(19-15)25-3/h8-10H,4-7H2,1-3H3,(H,22,23)
InChIKeyUERPDXFLGAAVJU-UHFFFAOYSA-N
XLogP1.08
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (CID 56904311) is 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is COc1cc(OC)nc(N2CCC(C(=O)O)(n3cc(C)cn3)CC2)n1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is UERPDXFLGAAVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-11-9-17-21(10-11)16(14(22)23)4-6-20(7-5-16)15-18-12(24-2)8-13(19-15)25-3/h8-10H,4-7H2,1-3H3,(H,22,23).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 347.38 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56904311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).