(E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid

C15H14N2O2 — CID 116901703

IUPAC(E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid
SMILESCc1ccc(C)c(-c2ccnc(/C=C/C(=O)O)n2)c1
InChIInChI=1S/C15H14N2O2/c1-10-3-4-11(2)12(9-10)13-7-8-16-14(17-13)5-6-15(18)19/h3-9H,1-2H3,(H,18,19)/b6-5+
InChIKeyDLRFLDANMUMDKJ-AATRIKPKSA-N
MW254.29 g/mol
LogP2.86
Rot. Bonds3

About (E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid

(E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid (PubChem CID 116901703) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is (E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid
PubChem CID116901703
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name(E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid
SMILESCc1ccc(C)c(-c2ccnc(/C=C/C(=O)O)n2)c1
InChIInChI=1S/C15H14N2O2/c1-10-3-4-11(2)12(9-10)13-7-8-16-14(17-13)5-6-15(18)19/h3-9H,1-2H3,(H,18,19)/b6-5+
InChIKeyDLRFLDANMUMDKJ-AATRIKPKSA-N
XLogP2.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid (CID 116901703) is (E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid is Cc1ccc(C)c(-c2ccnc(/C=C/C(=O)O)n2)c1.
What is the InChIKey of (E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid?
The InChIKey is DLRFLDANMUMDKJ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-10-3-4-11(2)12(9-10)13-7-8-16-14(17-13)5-6-15(18)19/h3-9H,1-2H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid?
(E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 116901703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).