ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C22H31N5O2 — CID 112897761

IUPACethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccnc(Nc3c(CC)cccc3CC)n2)CC1
InChIInChI=1S/C22H31N5O2/c1-4-16-8-7-9-17(5-2)20(16)26-21-23-13-10-19(25-21)24-18-11-14-27(15-12-18)22(28)29-6-3/h7-10,13,18H,4-6,11-12,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyHLIDUNZLDMTUDL-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.38
Rot. Bonds7

About ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 112897761) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID112897761
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Nameethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccnc(Nc3c(CC)cccc3CC)n2)CC1
InChIInChI=1S/C22H31N5O2/c1-4-16-8-7-9-17(5-2)20(16)26-21-23-13-10-19(25-21)24-18-11-14-27(15-12-18)22(28)29-6-3/h7-10,13,18H,4-6,11-12,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyHLIDUNZLDMTUDL-UHFFFAOYSA-N
XLogP4.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(methylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 80772893
ethyl 4-[[2-(2,5-dimethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897749
ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883042
ethyl 4-[[2-(2-methylpropylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883388
ethyl 4-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 112884037
ethyl 4-[[2-(diethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112897729
ethyl 4-[[4-(butan-2-ylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112883526
ethyl 4-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112888116
ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112897879
ethyl 4-[[4-(2-phenylethylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112893944
ethyl 4-[[4-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112889137
ethyl 4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112897878

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 112897761) is ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccnc(Nc3c(CC)cccc3CC)n2)CC1.
What is the InChIKey of ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is HLIDUNZLDMTUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-16-8-7-9-17(5-2)20(16)26-21-23-13-10-19(25-21)24-18-11-14-27(15-12-18)22(28)29-6-3/h7-10,13,18H,4-6,11-12,14-15H2,1-3H3,(H2,23,24,25,26).
What are the key properties of ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112897761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).