methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate

C16H16N2O3 — CID 132563470

IUPACmethyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccnc(-c2cc(C)ccn2)c1
InChIInChI=1S/C16H16N2O3/c1-10-4-6-17-13(8-10)14-9-12(5-7-18-14)15(19)11(2)16(20)21-3/h4-9,15,19H,2H2,1,3H3
InChIKeyUITQHPMCUHOFAL-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.21
Rot. Bonds4

About methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate

methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate (PubChem CID 132563470) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate
PubChem CID132563470
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccnc(-c2cc(C)ccn2)c1
InChIInChI=1S/C16H16N2O3/c1-10-4-6-17-13(8-10)14-9-12(5-7-18-14)15(19)11(2)16(20)21-3/h4-9,15,19H,2H2,1,3H3
InChIKeyUITQHPMCUHOFAL-UHFFFAOYSA-N
XLogP2.21
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate (CID 132563470) is methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ccnc(-c2cc(C)ccn2)c1.
What is the InChIKey of methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate?
The InChIKey is UITQHPMCUHOFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-4-6-17-13(8-10)14-9-12(5-7-18-14)15(19)11(2)16(20)21-3/h4-9,15,19H,2H2,1,3H3.
What are the key properties of methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate?
methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate has a molecular weight of 284.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]prop-2-enoate is sourced from PubChem (CID 132563470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).