ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate

C16H25N5O2 — CID 112884037

IUPACethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C16H25N5O2/c1-2-23-16(22)21-11-6-13(7-12-21)18-14-5-8-17-15(19-14)20-9-3-4-10-20/h5,8,13H,2-4,6-7,9-12H2,1H3,(H,17,18,19)
InChIKeyLQRFPAUATMSHJJ-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.11
Rot. Bonds4

About ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate

ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 112884037) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID112884037
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Nameethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C16H25N5O2/c1-2-23-16(22)21-11-6-13(7-12-21)18-14-5-8-17-15(19-14)20-9-3-4-10-20/h5,8,13H,2-4,6-7,9-12H2,1H3,(H,17,18,19)
InChIKeyLQRFPAUATMSHJJ-UHFFFAOYSA-N
XLogP2.11
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112888116
ethyl 4-[[2-(2-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897737
ethyl 4-[[2-(methylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 80772893
ethyl 4-[[2-(diethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897729
ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897761
N-cycloheptyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112884682
N-cycloheptyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884053
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-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112887005
ethyl 4-[4-(2-methylpropylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112883198

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 112884037) is ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccnc(N3CCCC3)n2)CC1.
What is the InChIKey of ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is LQRFPAUATMSHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-2-23-16(22)21-11-6-13(7-12-21)18-14-5-8-17-15(19-14)20-9-3-4-10-20/h5,8,13H,2-4,6-7,9-12H2,1H3,(H,17,18,19).
What are the key properties of ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 112884037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).