(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid

C8H8N2O4 — CID 743193

IUPAC(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)O
InChIInChI=1S/C8H8N2O4/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H,1H3,(H,11,12)(H2,9,10,13,14)/b3-2+
InChIKeyMBCTXMUNGXCIBB-NSCUHMNNSA-N
MW196.16 g/mol
LogP-0.53
Rot. Bonds2

About (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid

(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid (PubChem CID 743193) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid
PubChem CID743193
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)O
InChIInChI=1S/C8H8N2O4/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H,1H3,(H,11,12)(H2,9,10,13,14)/b3-2+
InChIKeyMBCTXMUNGXCIBB-NSCUHMNNSA-N
XLogP-0.53
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 25219334
(E)-N-[(2S)-1-hydroxy-3-propylsulfanylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 90673318
(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(2S)-1-(methylsulfanylmethylsulfinyl)propan-2-yl]prop-2-enamide
CID 6438494
(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 5376882
methyl N-[(E)-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]carbamate
CID 135710723
5-[(E)-(dimethylhydrazinylidene)methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 135455284
2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135468171
(E)-N-[1-hydroxy-3-(4-hydroxyphenyl)sulfinylpropan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 6438817
(E)-3-(2,4-dioxo-1H-quinazolin-8-yl)prop-2-enoic acid
CID 22457661
5-[(Z)-[bis(2-hydroxyethyl)hydrazinylidene]methyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 135455277
(E)-3-(2-hydroxy-3,4,5,6-tetramethylphenyl)prop-2-enoic acid
CID 59881577
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid (CID 743193) is (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid is Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
The InChIKey is MBCTXMUNGXCIBB-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H,1H3,(H,11,12)(H2,9,10,13,14)/b3-2+.
What are the key properties of (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid?
(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid has a molecular weight of 196.16 g/mol, XLogP of -0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid is sourced from PubChem (CID 743193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).