ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate

C11H15N3O2 — CID 169480433

IUPACethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(N)c(N)nc1C
InChIInChI=1S/C11H15N3O2/c1-3-16-10(15)5-4-8-6-9(12)11(13)14-7(8)2/h4-6H,3,12H2,1-2H3,(H2,13,14)
InChIKeyLAPDHSUZWCSTSF-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.13
Rot. Bonds3

About ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate

ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate (PubChem CID 169480433) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
PubChem CID169480433
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Nameethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(N)c(N)nc1C
InChIInChI=1S/C11H15N3O2/c1-3-16-10(15)5-4-8-6-9(12)11(13)14-7(8)2/h4-6H,3,12H2,1-2H3,(H2,13,14)
InChIKeyLAPDHSUZWCSTSF-UHFFFAOYSA-N
XLogP1.13
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744
ethyl (E)-3-(4-amino-2,6-dimethylpyrimidin-5-yl)prop-2-enoate
CID 12795374
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
cyclohexane;ethyl (E)-3-(2,4-diamino-6-methylpyrimidin-5-yl)prop-2-enoate
CID 143641813
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
5-chloro-2-methylpyrimidin-4-amine;ethyl (E)-3-(4-amino-2-methylpyrimidin-5-yl)prop-2-enoate
CID 157224103
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate (CID 169480433) is ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate is CCOC(=O)C=Cc1cc(N)c(N)nc1C.
What is the InChIKey of ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate?
The InChIKey is LAPDHSUZWCSTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-3-16-10(15)5-4-8-6-9(12)11(13)14-7(8)2/h4-6H,3,12H2,1-2H3,(H2,13,14).
What are the key properties of ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate?
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate has a molecular weight of 221.26 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 169480433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).