ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C17H28N6O2 — CID 112888116

IUPACethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccnc(N3CCN(C)CC3)n2)CC1
InChIInChI=1S/C17H28N6O2/c1-3-25-17(24)23-8-5-14(6-9-23)19-15-4-7-18-16(20-15)22-12-10-21(2)11-13-22/h4,7,14H,3,5-6,8-13H2,1-2H3,(H,18,19,20)
InChIKeyKYQNDKSXTYFEEK-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.26
Rot. Bonds4

About ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 112888116) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID112888116
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Nameethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccnc(N3CCN(C)CC3)n2)CC1
InChIInChI=1S/C17H28N6O2/c1-3-25-17(24)23-8-5-14(6-9-23)19-15-4-7-18-16(20-15)22-12-10-21(2)11-13-22/h4,7,14H,3,5-6,8-13H2,1-2H3,(H,18,19,20)
InChIKeyKYQNDKSXTYFEEK-UHFFFAOYSA-N
XLogP1.26
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 112884037
ethyl 4-[[2-(methylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 80772893
ethyl 4-[[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897737
ethyl 4-[[2-(diethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897729
ethyl 4-[4-(4-methylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302237
ethyl 4-[4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112887005
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198
ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897761
ethyl 4-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883388
ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883042
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[4-(4-chloroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898016

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 112888116) is ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccnc(N3CCN(C)CC3)n2)CC1.
What is the InChIKey of ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is KYQNDKSXTYFEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-3-25-17(24)23-8-5-14(6-9-23)19-15-4-7-18-16(20-15)22-12-10-21(2)11-13-22/h4,7,14H,3,5-6,8-13H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112888116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).