(E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid

C8H8N2O3 — CID 136797922

IUPAC(E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
SMILESCc1nc[nH]c(=O)c1/C=C/C(=O)O
InChIInChI=1S/C8H8N2O3/c1-5-6(2-3-7(11)12)8(13)10-4-9-5/h2-4H,1H3,(H,11,12)(H,9,10,13)/b3-2+
InChIKeyORISBQZWFYOJKF-NSCUHMNNSA-N
MW180.16 g/mol
LogP0.18
Rot. Bonds2

About (E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid

(E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid (PubChem CID 136797922) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is (E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
PubChem CID136797922
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name(E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid
SMILESCc1nc[nH]c(=O)c1/C=C/C(=O)O
InChIInChI=1S/C8H8N2O3/c1-5-6(2-3-7(11)12)8(13)10-4-9-5/h2-4H,1H3,(H,11,12)(H,9,10,13)/b3-2+
InChIKeyORISBQZWFYOJKF-NSCUHMNNSA-N
XLogP0.18
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.18
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 (E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid (CID 136797922) is (E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid is Cc1nc[nH]c(=O)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The InChIKey is ORISBQZWFYOJKF-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-5-6(2-3-7(11)12)8(13)10-4-9-5/h2-4H,1H3,(H,11,12)(H,9,10,13)/b3-2+.
What are the key properties of (E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
(E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid has a molecular weight of 180.16 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-6-oxo-1H-pyrimidin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 136797922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).