methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate

C9H10N2O3 — CID 59951819

IUPACmethyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate
SMILESC/C=C(/C(=O)OC)c1cnc[nH]c1=O
InChIInChI=1S/C9H10N2O3/c1-3-6(9(13)14-2)7-4-10-5-11-8(7)12/h3-5H,1-2H3,(H,10,11,12)/b6-3+
InChIKeyRNGOZDZHMCRALU-ZZXKWVIFSA-N
MW194.19 g/mol
LogP0.35
Rot. Bonds2

About methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate

methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate (PubChem CID 59951819) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate
PubChem CID59951819
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Namemethyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate
SMILESC/C=C(/C(=O)OC)c1cnc[nH]c1=O
InChIInChI=1S/C9H10N2O3/c1-3-6(9(13)14-2)7-4-10-5-11-8(7)12/h3-5H,1-2H3,(H,10,11,12)/b6-3+
InChIKeyRNGOZDZHMCRALU-ZZXKWVIFSA-N
XLogP0.35
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.35
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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Related Compounds

6-amino-2-methoxy-3-methyl-5-[(E)-1,2-dicarbomethoxyvinyl]pyrimidin-4-(3H)-one
CID 15204851
methyl (E)-2-[6-oxo-2-(trifluoromethyl)-1H-pyrimidin-5-yl]but-2-enoate
CID 59951789
dimethyl (E)-2-(4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)but-2-enedioate
CID 21729412
dimethyl (Z)-2-(4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)but-2-enedioate
CID 21729414
methyl (E)-2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)but-2-enoate
CID 59951728
methyl (E)-2-(4-methyl-6-oxo-1H-pyrimidin-5-yl)but-2-enoate
CID 136020293
methyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169478646
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate?
The IUPAC name of methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate (CID 59951819) is methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate?
The canonical SMILES for methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate is C/C=C(/C(=O)OC)c1cnc[nH]c1=O.
What is the InChIKey of methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate?
The InChIKey is RNGOZDZHMCRALU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-3-6(9(13)14-2)7-4-10-5-11-8(7)12/h3-5H,1-2H3,(H,10,11,12)/b6-3+.
What are the key properties of methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate?
methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate has a molecular weight of 194.19 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(6-oxo-1H-pyrimidin-5-yl)but-2-enoate is sourced from PubChem (CID 59951819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).