3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid

C14H21N5O4 — CID 122017762

IUPAC3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid
SMILESCCOc1ccnc(N2CCN(C(=O)NCCC(=O)O)CC2)n1
InChIInChI=1S/C14H21N5O4/c1-2-23-11-3-5-15-13(17-11)18-7-9-19(10-8-18)14(22)16-6-4-12(20)21/h3,5H,2,4,6-10H2,1H3,(H,16,22)(H,20,21)
InChIKeyHZOPIKYFPRZTFA-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.18
Rot. Bonds6

About 3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid

3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 122017762) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid
PubChem CID122017762
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid
SMILESCCOc1ccnc(N2CCN(C(=O)NCCC(=O)O)CC2)n1
InChIInChI=1S/C14H21N5O4/c1-2-23-11-3-5-15-13(17-11)18-7-9-19(10-8-18)14(22)16-6-4-12(20)21/h3,5H,2,4,6-10H2,1H3,(H,16,22)(H,20,21)
InChIKeyHZOPIKYFPRZTFA-UHFFFAOYSA-N
XLogP0.18
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022127
3-[[4-(6-ethoxy-2-pyridinyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122018993
N-cyclopropyl-4-(4-ethoxypyrimidin-2-yl)piperazine-1-carboxamide
CID 126780709
4-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024296
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
2-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzaldehyde
CID 87801234
4-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10156226
N-[3-(4-methylphenyl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108874684
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 86905423
[4-(4-ethoxypyrimidin-2-yl)piperazin-1-yl]-[1-(2-phenylethyl)pyrrol-2-yl]methanone
CID 86905430
4-(4-methoxypyrimidin-2-yl)-N-[(2-methylfuran-3-yl)methyl]piperazine-1-carboxamide
CID 56826138
2-[4-(2-bromoethyl)piperazin-1-yl]-4-ethoxypyrimidine
CID 112639380

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid (CID 122017762) is 3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid is CCOc1ccnc(N2CCN(C(=O)NCCC(=O)O)CC2)n1.
What is the InChIKey of 3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is HZOPIKYFPRZTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-2-23-11-3-5-15-13(17-11)18-7-9-19(10-8-18)14(22)16-6-4-12(20)21/h3,5H,2,4,6-10H2,1H3,(H,16,22)(H,20,21).
What are the key properties of 3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid?
3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 323.35 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122017762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).