methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate

C12H16N2O3 — CID 77076381

IUPACmethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCn1c(C)cc(C)nc1=O
InChIInChI=1S/C12H16N2O3/c1-8(11(15)17-4)5-6-14-10(3)7-9(2)13-12(14)16/h5,7H,6H2,1-4H3
InChIKeyLGZWHVYGNTWTLA-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.98
Rot. Bonds3

About methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate

methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate (PubChem CID 77076381) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate
PubChem CID77076381
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCn1c(C)cc(C)nc1=O
InChIInChI=1S/C12H16N2O3/c1-8(11(15)17-4)5-6-14-10(3)7-9(2)13-12(14)16/h5,7H,6H2,1-4H3
InChIKeyLGZWHVYGNTWTLA-UHFFFAOYSA-N
XLogP0.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate (CID 77076381) is methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCn1c(C)cc(C)nc1=O.
What is the InChIKey of methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is LGZWHVYGNTWTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(11(15)17-4)5-6-14-10(3)7-9(2)13-12(14)16/h5,7H,6H2,1-4H3.
What are the key properties of methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77076381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).