ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate

C25H29N5O2 — CID 19142266

IUPACethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NC(c3ccccc3)c3ccccc3)c2N)C1
InChIInChI=1S/C25H29N5O2/c1-2-32-25(31)20-14-9-15-30(16-20)24-21(26)23(27-17-28-24)29-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20,22H,2,9,14-16,26H2,1H3,(H,27,28,29)
InChIKeyWDTBGRHNTAHGGD-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.04
Rot. Bonds7

About ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 19142266) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID19142266
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Nameethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NC(c3ccccc3)c3ccccc3)c2N)C1
InChIInChI=1S/C25H29N5O2/c1-2-32-25(31)20-14-9-15-30(16-20)24-21(26)23(27-17-28-24)29-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20,22H,2,9,14-16,26H2,1H3,(H,27,28,29)
InChIKeyWDTBGRHNTAHGGD-UHFFFAOYSA-N
XLogP4.04
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[5-amino-6-(ethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19135200
ethyl 1-[5-amino-6-(2-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142243
ethyl 1-[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 22544075
ethyl 1-[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142235
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 1-[5-amino-6-(cycloheptylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142332
ethyl 1-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142345
ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142289
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142313
ethyl 1-[5-amino-6-(2,3-dihydroindol-1-yl)pyrimidin-4-yl]piperidine-3-carboxylate
CID 22543201
ethyl 1-[5-amino-6-[2-(pyridine-3-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142287
ethyl 1-[5-amino-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142227

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate (CID 19142266) is ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(NC(c3ccccc3)c3ccccc3)c2N)C1.
What is the InChIKey of ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is WDTBGRHNTAHGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-2-32-25(31)20-14-9-15-30(16-20)24-21(26)23(27-17-28-24)29-22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,17,20,22H,2,9,14-16,26H2,1H3,(H,27,28,29).
What are the key properties of ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 19142266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).