(6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate

C8H8N2O3 — CID 67605991

IUPAC(6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(=O)[nH]cn1
InChIInChI=1S/C8H8N2O3/c1-5(2)8(12)13-7-3-6(11)9-4-10-7/h3-4H,1H2,2H3,(H,9,10,11)
InChIKeyUVBZAHDDZZAXCH-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.25
Rot. Bonds2

About (6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate

(6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate (PubChem CID 67605991) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is (6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate
PubChem CID67605991
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name(6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(=O)[nH]cn1
InChIInChI=1S/C8H8N2O3/c1-5(2)8(12)13-7-3-6(11)9-4-10-7/h3-4H,1H2,2H3,(H,9,10,11)
InChIKeyUVBZAHDDZZAXCH-UHFFFAOYSA-N
XLogP0.25
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate?
The IUPAC name of (6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate (CID 67605991) is (6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate?
The canonical SMILES for (6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(=O)[nH]cn1.
What is the InChIKey of (6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate?
The InChIKey is UVBZAHDDZZAXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-5(2)8(12)13-7-3-6(11)9-4-10-7/h3-4H,1H2,2H3,(H,9,10,11).
What are the key properties of (6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate?
(6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate has a molecular weight of 180.16 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-1H-pyrimidin-4-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 67605991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).