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

C12H16N2O3 — CID 77101487

IUPAC4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCn1c(C)cc(C)nc1=O)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-4-10(11(15)16)5-6-14-9(3)7-8(2)13-12(14)17/h5,7H,4,6H2,1-3H3,(H,15,16)
InChIKeyVAMROXUEWIDYBN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.28
Rot. Bonds4

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

4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid (PubChem CID 77101487) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid
PubChem CID77101487
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCn1c(C)cc(C)nc1=O)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-4-10(11(15)16)5-6-14-9(3)7-8(2)13-12(14)17/h5,7H,4,6H2,1-3H3,(H,15,16)
InChIKeyVAMROXUEWIDYBN-UHFFFAOYSA-N
XLogP1.28
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.28
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-ethylbut-2-enoic acid?
The IUPAC name of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid (CID 77101487) is 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid is CCC(=CCn1c(C)cc(C)nc1=O)C(=O)O.
What is the InChIKey of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid?
The InChIKey is VAMROXUEWIDYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-10(11(15)16)5-6-14-9(3)7-8(2)13-12(14)17/h5,7H,4,6H2,1-3H3,(H,15,16).
What are the key properties of 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid?
4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-ethylbut-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.28, 4 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-ethylbut-2-enoic acid is sourced from PubChem (CID 77101487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).