(Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid

C14H12N2O3 — CID 134914786

IUPAC(Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid
SMILESCc1ccc(-c2ncc(/C=C\C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C14H12N2O3/c1-9-2-4-10(5-3-9)13-15-8-11(14(19)16-13)6-7-12(17)18/h2-8H,1H3,(H,17,18)(H,15,16,19)/b7-6-
InChIKeyLMUGHZQPOLILGN-SREVYHEPSA-N
MW256.26 g/mol
LogP1.84
Rot. Bonds3

About (Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid

(Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 134914786) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid
PubChem CID134914786
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name(Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid
SMILESCc1ccc(-c2ncc(/C=C\C(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C14H12N2O3/c1-9-2-4-10(5-3-9)13-15-8-11(14(19)16-13)6-7-12(17)18/h2-8H,1H3,(H,17,18)(H,15,16,19)/b7-6-
InChIKeyLMUGHZQPOLILGN-SREVYHEPSA-N
XLogP1.84
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
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 (Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid (CID 134914786) is (Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid is Cc1ccc(-c2ncc(/C=C\C(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of (Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is LMUGHZQPOLILGN-SREVYHEPSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-9-2-4-10(5-3-9)13-15-8-11(14(19)16-13)6-7-12(17)18/h2-8H,1H3,(H,17,18)(H,15,16,19)/b7-6-.
What are the key properties of (Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid?
(Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 256.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-methylphenyl)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 134914786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).