methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate

C9H10N2O4 — CID 6450954

IUPACmethyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C9H10N2O4/c1-6-5-11(4-3-7(12)15-2)9(14)10-8(6)13/h3-5H,1-2H3,(H,10,13,14)/b4-3+
InChIKeyXUPFDRQMAIGDAI-ONEGZZNKSA-N
MW210.19 g/mol
LogP-0.51
Rot. Bonds2

About methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate

methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate (PubChem CID 6450954) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate
PubChem CID6450954
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Namemethyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C9H10N2O4/c1-6-5-11(4-3-7(12)15-2)9(14)10-8(6)13/h3-5H,1-2H3,(H,10,13,14)/b4-3+
InChIKeyXUPFDRQMAIGDAI-ONEGZZNKSA-N
XLogP-0.51
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoate
CID 7536486
1-((Allyloxy)methyl)-5-methyl-2,4(1H,3H)-pyrimidinedione
CID 376601
[(E)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl] 2,2-dimethylpropanoate
CID 6477691
[(E)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)but-2-enyl] 3,3-dimethylbutanoate
CID 6477692
2,2-Dimethyl-propionic acid 4-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-but-2-enyl ester
CID 10978846
Ethyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 11775861
ThyPropOate
CID 15138291
methyl 3-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanoate
CID 69940201
Allyl (5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetate
CID 376609
methyl (Z)-3-(6-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate
CID 5469128
ethyl (Z)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 10083718
ethyl (E)-2-fluoro-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enoate
CID 10083719

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate (CID 6450954) is methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate is COC(=O)/C=C/n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate?
The InChIKey is XUPFDRQMAIGDAI-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-6-5-11(4-3-7(12)15-2)9(14)10-8(6)13/h3-5H,1-2H3,(H,10,13,14)/b4-3+.
What are the key properties of methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate?
methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate has a molecular weight of 210.19 g/mol, XLogP of -0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)prop-2-enoate is sourced from PubChem (CID 6450954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).