4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid

C11H14N2O3 — CID 77076380

IUPAC4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCn1c(C)cc(C)nc1=O)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-7(10(14)15)4-5-13-9(3)6-8(2)12-11(13)16/h4,6H,5H2,1-3H3,(H,14,15)
InChIKeyWDLRRKLORXCFKO-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.89
Rot. Bonds3

About 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid

4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid (PubChem CID 77076380) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid
PubChem CID77076380
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCn1c(C)cc(C)nc1=O)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-7(10(14)15)4-5-13-9(3)6-8(2)12-11(13)16/h4,6H,5H2,1-3H3,(H,14,15)
InChIKeyWDLRRKLORXCFKO-UHFFFAOYSA-N
XLogP0.89
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.89
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 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid (CID 77076380) is 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid is CC(=CCn1c(C)cc(C)nc1=O)C(=O)O.
What is the InChIKey of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is WDLRRKLORXCFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7(10(14)15)4-5-13-9(3)6-8(2)12-11(13)16/h4,6H,5H2,1-3H3,(H,14,15).
What are the key properties of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77076380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).