cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate

C20H31N5O3 — CID 140996528

IUPACcyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate
SMILESNc1ncc(CCC(=O)N2CCN(C(=O)OC3CCCCCCC3)CC2)cn1
InChIInChI=1S/C20H31N5O3/c21-19-22-14-16(15-23-19)8-9-18(26)24-10-12-25(13-11-24)20(27)28-17-6-4-2-1-3-5-7-17/h14-15,17H,1-13H2,(H2,21,22,23)
InChIKeyXIMOAUWRYRLCQS-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.39
Rot. Bonds4

About cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate

cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 140996528) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate
PubChem CID140996528
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Namecyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate
SMILESNc1ncc(CCC(=O)N2CCN(C(=O)OC3CCCCCCC3)CC2)cn1
InChIInChI=1S/C20H31N5O3/c21-19-22-14-16(15-23-19)8-9-18(26)24-10-12-25(13-11-24)20(27)28-17-6-4-2-1-3-5-7-17/h14-15,17H,1-13H2,(H2,21,22,23)
InChIKeyXIMOAUWRYRLCQS-UHFFFAOYSA-N
XLogP2.39
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(2-Aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylic acid
CID 57266753
4-((R)-4-{2-[(3S,4S)-3-Amino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbutyl)piperidine-1-carboxylic acid isopropyl ester
CID 66601487
propan-2-yl 4-[(2R)-5-[2-[(3R,4S)-3-amino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate
CID 46912527
[5-[4-[3-(2-Aminopyrimidin-5-yl)propanoyl]piperazine-1-carbonyl]oxycyclooctyl] 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate
CID 88144069
4-(3-Pyrimidin-5-ylpropanoyl)piperazine-1-carbaldehyde
CID 108473028
Ethyl 4-(3-pyrimidin-5-ylpropanoylamino)piperidine-1-carboxylate
CID 108473036
Ethyl 4-(3-pyrimidin-5-ylpropanoyl)piperazine-1-carboxylate
CID 108473068
3-(2-Methoxypyrimidin-5-yl)-1-piperazin-1-ylpropan-1-one
CID 110475203
3-(2-Methoxypyrimidin-5-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 110475219
3-(2-Ethoxypyrimidin-5-yl)-1-piperazin-1-ylpropan-1-one
CID 110487352
N-[2-(dimethylamino)ethyl]-3-(2-ethoxypyrimidin-5-yl)propanamide
CID 110487363
3-(2-Ethoxypyrimidin-5-yl)-1-piperidin-1-ylpropan-1-one
CID 110487370

Frequently Asked Questions

What is the IUPAC name of cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate (CID 140996528) is cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate is Nc1ncc(CCC(=O)N2CCN(C(=O)OC3CCCCCCC3)CC2)cn1.
What is the InChIKey of cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is XIMOAUWRYRLCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c21-19-22-14-16(15-23-19)8-9-18(26)24-10-12-25(13-11-24)20(27)28-17-6-4-2-1-3-5-7-17/h14-15,17H,1-13H2,(H2,21,22,23).
What are the key properties of cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate?
cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 140996528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).