1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid

C17H25N3O4 — CID 86285734

IUPAC1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)CC1
InChIInChI=1S/C17H25N3O4/c1-5-17(14(22)23)6-8-20(9-7-17)13(21)11-10-12(16(2,3)4)19-15(24)18-11/h10H,5-9H2,1-4H3,(H,22,23)(H,18,19,24)
InChIKeyNECOCQHUAHAIOP-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.78
Rot. Bonds3

About 1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid

1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid (PubChem CID 86285734) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid
PubChem CID86285734
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)CC1
InChIInChI=1S/C17H25N3O4/c1-5-17(14(22)23)6-8-20(9-7-17)13(21)11-10-12(16(2,3)4)19-15(24)18-11/h10H,5-9H2,1-4H3,(H,22,23)(H,18,19,24)
InChIKeyNECOCQHUAHAIOP-UHFFFAOYSA-N
XLogP1.78
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid (CID 86285734) is 1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)CC1.
What is the InChIKey of 1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is NECOCQHUAHAIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-5-17(14(22)23)6-8-20(9-7-17)13(21)11-10-12(16(2,3)4)19-15(24)18-11/h10H,5-9H2,1-4H3,(H,22,23)(H,18,19,24).
What are the key properties of 1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid?
1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-2-oxo-1H-pyrimidine-4-carbonyl)-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 86285734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).