ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate

C12H19N3O2 — CID 71743527

IUPACethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1ncc(CN)cn1
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)6-4-3-5-11-14-8-10(7-13)9-15-11/h8-9H,2-7,13H2,1H3
InChIKeyWIOUYHMZONNZKW-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.21
Rot. Bonds7

About ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate

ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate (PubChem CID 71743527) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate
PubChem CID71743527
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1ncc(CN)cn1
InChIInChI=1S/C12H19N3O2/c1-2-17-12(16)6-4-3-5-11-14-8-10(7-13)9-15-11/h8-9H,2-7,13H2,1H3
InChIKeyWIOUYHMZONNZKW-UHFFFAOYSA-N
XLogP1.21
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(5-methyl-1H-imidazol-2-yl)pentanoate
CID 54429069
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
diethyl hexanedioate
CID 160747628
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
diethyl icosanedioate
CID 5058538
ethyl 5-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pentanoate
CID 161119875
methyl 5-(5-bromopyrimidin-2-yl)pentanoate
CID 166977340
ethyl 6-[[6-(aminomethyl)-3-pyridinyl]oxy]hexanoate
CID 79776365
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
ethyl 5-(1H-imidazol-2-yl)pentanoate
CID 173264973
ethyl 5-(3,5-dimethoxyphenyl)pentanoate
CID 66889380
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate?
The IUPAC name of ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate (CID 71743527) is ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate is CCOC(=O)CCCCc1ncc(CN)cn1.
What is the InChIKey of ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate?
The InChIKey is WIOUYHMZONNZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-17-12(16)6-4-3-5-11-14-8-10(7-13)9-15-11/h8-9H,2-7,13H2,1H3.
What are the key properties of ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate?
ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate has a molecular weight of 237.30 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(aminomethyl)pyrimidin-2-yl]pentanoate is sourced from PubChem (CID 71743527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).