1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid

C12H18N4O3 — CID 112638719

IUPAC1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid
SMILESCCCOc1ccnc(N2CCNCC2C(=O)O)n1
InChIInChI=1S/C12H18N4O3/c1-2-7-19-10-3-4-14-12(15-10)16-6-5-13-8-9(16)11(17)18/h3-4,9,13H,2,5-8H2,1H3,(H,17,18)
InChIKeyLDEIGTKLIKBUDA-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.13
Rot. Bonds5

About 1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid

1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid (PubChem CID 112638719) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid
PubChem CID112638719
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid
SMILESCCCOc1ccnc(N2CCNCC2C(=O)O)n1
InChIInChI=1S/C12H18N4O3/c1-2-7-19-10-3-4-14-12(15-10)16-6-5-13-8-9(16)11(17)18/h3-4,9,13H,2,5-8H2,1H3,(H,17,18)
InChIKeyLDEIGTKLIKBUDA-UHFFFAOYSA-N
XLogP0.13
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethoxypyrimidin-2-yl)-N-ethylpiperazine-2-carboxamide
CID 115975420
1-(4-methylpyrimidin-2-yl)piperazine-2-carboxylic acid;hydrochloride
CID 71639214
(2S)-1-(4-chloropyrimidin-2-yl)piperazine-2-carboxylic acid
CID 97166480
ethyl 1-(4-propoxypyrimidin-2-yl)pyrrolidine-2-carboxylate
CID 115975575
1-(4-ethoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 112635932
1-(2-methoxycarbonylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 66284509
2-(2,2-dimethylpiperazin-1-yl)-4-propoxypyrimidine
CID 112638716
4-methyl-5-(4-propoxypyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 112638761
(2S)-1-(4-methoxypyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 93274420
1-(4,6-dimethoxypyrimidin-2-yl)-N-ethylpiperazine-2-carboxamide
CID 115355359
(2R)-1-(3-ethoxyquinoxalin-2-yl)piperazine-2-carboxylic acid
CID 97163463
1-(4-propoxypyrimidin-2-yl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 115975360

Frequently Asked Questions

What is the IUPAC name of 1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid (CID 112638719) is 1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid is CCCOc1ccnc(N2CCNCC2C(=O)O)n1.
What is the InChIKey of 1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid?
The InChIKey is LDEIGTKLIKBUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-7-19-10-3-4-14-12(15-10)16-6-5-13-8-9(16)11(17)18/h3-4,9,13H,2,5-8H2,1H3,(H,17,18).
What are the key properties of 1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid?
1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propoxypyrimidin-2-yl)piperazine-2-carboxylic acid is sourced from PubChem (CID 112638719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).