ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate

C16H21N5O2 — CID 166395458

IUPACethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate
SMILESC=CCC1(C(=O)OCC)CCN(c2ncc(C#N)c(N)n2)CC1
InChIInChI=1S/C16H21N5O2/c1-3-5-16(14(22)23-4-2)6-8-21(9-7-16)15-19-11-12(10-17)13(18)20-15/h3,11H,1,4-9H2,2H3,(H2,18,19,20)
InChIKeyMNKLKWQNSYPTNJ-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.66
Rot. Bonds5

About ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate

ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate (PubChem CID 166395458) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate
PubChem CID166395458
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Nameethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate
SMILESC=CCC1(C(=O)OCC)CCN(c2ncc(C#N)c(N)n2)CC1
InChIInChI=1S/C16H21N5O2/c1-3-5-16(14(22)23-4-2)6-8-21(9-7-16)15-19-11-12(10-17)13(18)20-15/h3,11H,1,4-9H2,2H3,(H2,18,19,20)
InChIKeyMNKLKWQNSYPTNJ-UHFFFAOYSA-N
XLogP1.66
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
CID 87276695
CID 87276695
(4-ethoxycarbonylpiperidin-1-yl)-methylborinic acid;(4-ethoxycarbonyl-4-prop-2-enylpiperidin-1-yl)-methylborinic acid;ethyl 1-(5-bromopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate;ethyl 4-prop-2-enylpiperidine-4-carboxylate;hydrochloride
CID 158269431
diethyl 1-(4-cyano-1-methylpyrazol-5-yl)piperidine-4,4-dicarboxylate
CID 167887746
ethyl 4-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 135382866
4-amino-2-[4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]pyrimidine-5-carbonitrile
CID 56706176
4-amino-2-[4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine-5-carbonitrile
CID 50957950
ethyl 1-(5-bromopyrimidin-2-yl)-4-methylsulfanylpiperidine-4-carboxylate
CID 66977197
ethyl 4-[(5-bromo-2,4-dimethylphenyl)methyl]-1-(2-cyanophenyl)piperidine-4-carboxylate
CID 134500435
4-amino-2-[(3R)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
CID 95219965
2-[4-(2-cyanophenyl)piperazin-1-yl]-4-methoxy-N-prop-2-enylpyrimidine-5-carboxamide
CID 42847771
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate (CID 166395458) is ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate is C=CCC1(C(=O)OCC)CCN(c2ncc(C#N)c(N)n2)CC1.
What is the InChIKey of ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate?
The InChIKey is MNKLKWQNSYPTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-5-16(14(22)23-4-2)6-8-21(9-7-16)15-19-11-12(10-17)13(18)20-15/h3,11H,1,4-9H2,2H3,(H2,18,19,20).
What are the key properties of ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate?
ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate has a molecular weight of 315.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-5-cyanopyrimidin-2-yl)-4-prop-2-enylpiperidine-4-carboxylate is sourced from PubChem (CID 166395458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).