ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate

C17H22N6O4 — CID 19142289

IUPACethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NNC(=O)c3ccco3)c2N)C1
InChIInChI=1S/C17H22N6O4/c1-2-26-17(25)11-5-3-7-23(9-11)15-13(18)14(19-10-20-15)21-22-16(24)12-6-4-8-27-12/h4,6,8,10-11H,2-3,5,7,9,18H2,1H3,(H,22,24)(H,19,20,21)
InChIKeyKHOHTTGJEZKNGI-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.19
Rot. Bonds6

About ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 19142289) has the molecular formula C17H22N6O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID19142289
Molecular FormulaC17H22N6O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Nameethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncnc(NNC(=O)c3ccco3)c2N)C1
InChIInChI=1S/C17H22N6O4/c1-2-26-17(25)11-5-3-7-23(9-11)15-13(18)14(19-10-20-15)21-22-16(24)12-6-4-8-27-12/h4,6,8,10-11H,2-3,5,7,9,18H2,1H3,(H,22,24)(H,19,20,21)
InChIKeyKHOHTTGJEZKNGI-UHFFFAOYSA-N
XLogP1.19
TPSA135.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[5-amino-6-[2-(pyridine-3-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142287
methyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19152070
ethyl 1-[5-amino-6-(ethylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19135200
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-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-(benzhydrylamino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142266
ethyl 1-[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142235
ethyl 1-[5-amino-6-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142294
ethyl 1-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142345
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-3-carboxylate
CID 19142313

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate (CID 19142289) is ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(NNC(=O)c3ccco3)c2N)C1.
What is the InChIKey of ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is KHOHTTGJEZKNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4/c1-2-26-17(25)11-5-3-7-23(9-11)15-13(18)14(19-10-20-15)21-22-16(24)12-6-4-8-27-12/h4,6,8,10-11H,2-3,5,7,9,18H2,1H3,(H,22,24)(H,19,20,21).
What are the key properties of ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 19142289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).