1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid

C16H19N5O3 — CID 56900345

IUPAC1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid
SMILESCCc1ncc(C(=O)N2CCC(C(=O)O)(n3ccnc3)CC2)cn1
InChIInChI=1S/C16H19N5O3/c1-2-13-18-9-12(10-19-13)14(22)20-6-3-16(4-7-20,15(23)24)21-8-5-17-11-21/h5,8-11H,2-4,6-7H2,1H3,(H,23,24)
InChIKeyXIJBYHVVPLJCCX-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.95
Rot. Bonds4

About 1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid

1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid (PubChem CID 56900345) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid
PubChem CID56900345
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid
SMILESCCc1ncc(C(=O)N2CCC(C(=O)O)(n3ccnc3)CC2)cn1
InChIInChI=1S/C16H19N5O3/c1-2-13-18-9-12(10-19-13)14(22)20-6-3-16(4-7-20,15(23)24)21-8-5-17-11-21/h5,8-11H,2-4,6-7H2,1H3,(H,23,24)
InChIKeyXIJBYHVVPLJCCX-UHFFFAOYSA-N
XLogP0.95
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid (CID 56900345) is 1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid is CCc1ncc(C(=O)N2CCC(C(=O)O)(n3ccnc3)CC2)cn1.
What is the InChIKey of 1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid?
The InChIKey is XIJBYHVVPLJCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-2-13-18-9-12(10-19-13)14(22)20-6-3-16(4-7-20,15(23)24)21-8-5-17-11-21/h5,8-11H,2-4,6-7H2,1H3,(H,23,24).
What are the key properties of 1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid?
1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpyrimidine-5-carbonyl)-4-imidazol-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56900345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).