(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid

C8H8N2O2 — CID 116901696

IUPAC(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid
SMILESCc1ccnc(/C=C/C(=O)O)n1
InChIInChI=1S/C8H8N2O2/c1-6-4-5-9-7(10-6)2-3-8(11)12/h2-5H,1H3,(H,11,12)/b3-2+
InChIKeyLONDDWYBCROXBI-NSCUHMNNSA-N
MW164.16 g/mol
LogP0.88
Rot. Bonds2

About (E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid

(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid (PubChem CID 116901696) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is (E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid
PubChem CID116901696
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid
SMILESCc1ccnc(/C=C/C(=O)O)n1
InChIInChI=1S/C8H8N2O2/c1-6-4-5-9-7(10-6)2-3-8(11)12/h2-5H,1H3,(H,11,12)/b3-2+
InChIKeyLONDDWYBCROXBI-NSCUHMNNSA-N
XLogP0.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-methylphenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901699
4-methyl-2-[(E)-prop-1-enyl]pyrimidine
CID 56977910
(E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901703
(E)-3-(4-methylpyrimidin-2-yl)prop-2-en-1-ol
CID 45080072
(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 12799556
(E)-3-[4-(3,4-difluorophenyl)pyrimidin-2-yl]prop-2-enoic acid
CID 116901718
(E)-3-[4-(5-bromothiophen-2-yl)-6-methylpyrimidin-2-yl]prop-2-enoic acid
CID 116895519
7-bromo-2-[(E)-2-(4-methylpyrimidin-2-yl)ethenyl]quinoline-5-carboxylic acid
CID 165134461
(E)-3-(6-methylisoquinolin-1-yl)prop-2-enoic acid
CID 82580115
4-bromo-2-methylpyridine;(E)-but-2-enedioic acid
CID 162316545
2,3-dihydroxy-3-(4-methylpyrimidin-2-yl)propanoic acid
CID 170823438
3-(5-hydroxypyrimidin-2-yl)prop-2-enoic acid
CID 169460241

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid (CID 116901696) is (E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid is Cc1ccnc(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid?
The InChIKey is LONDDWYBCROXBI-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-6-4-5-9-7(10-6)2-3-8(11)12/h2-5H,1H3,(H,11,12)/b3-2+.
What are the key properties of (E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid?
(E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid has a molecular weight of 164.16 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylpyrimidin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 116901696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).