methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate

C16H16N2O3 — CID 82543705

IUPACmethyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(OC)c(-c2cncnc2)c1
InChIInChI=1S/C16H16N2O3/c1-11(6-16(19)21-3)12-4-5-15(20-2)14(7-12)13-8-17-10-18-9-13/h4-10H,1-3H3/b11-6+
InChIKeyXVGQATKHEZUAMQ-IZZDOVSWSA-N
MW284.32 g/mol
LogP2.73
Rot. Bonds4

About methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate

methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate (PubChem CID 82543705) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate
PubChem CID82543705
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Namemethyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(OC)c(-c2cncnc2)c1
InChIInChI=1S/C16H16N2O3/c1-11(6-16(19)21-3)12-4-5-15(20-2)14(7-12)13-8-17-10-18-9-13/h4-10H,1-3H3/b11-6+
InChIKeyXVGQATKHEZUAMQ-IZZDOVSWSA-N
XLogP2.73
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate
CID 82543689
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
methyl (E)-3-(5-pyrimidin-5-yl-3-pyridinyl)but-2-enoate
CID 82543714
methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
CID 110447315
methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
CID 82543553
4-[5-[(E)-1-carboxyprop-1-en-2-yl]-2-methoxyphenyl]benzoic acid
CID 110447068
methyl (E)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate
CID 82543563
methyl 4-methoxy-3-pyridin-3-ylbenzoate
CID 46317451
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
methyl 3-pyridin-4-ylbut-2-enoate
CID 134690655
methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate
CID 82543597
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate?
The IUPAC name of methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate (CID 82543705) is methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate?
The canonical SMILES for methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate is COC(=O)/C=C(\C)c1ccc(OC)c(-c2cncnc2)c1.
What is the InChIKey of methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate?
The InChIKey is XVGQATKHEZUAMQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11(6-16(19)21-3)12-4-5-15(20-2)14(7-12)13-8-17-10-18-9-13/h4-10H,1-3H3/b11-6+.
What are the key properties of methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate?
methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate has a molecular weight of 284.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate is sourced from PubChem (CID 82543705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).