2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione

C10H14N2O4 — CID 155124416

IUPAC2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione
SMILESC=C(CC)C(=O)O.Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H6N2O2.C5H8O2/c1-3-2-6-5(9)7-4(3)8;1-3-4(2)5(6)7/h2H,1H3,(H2,6,7,8,9);2-3H2,1H3,(H,6,7)
InChIKeyCFMKJWFYIWSAHV-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.41
Rot. Bonds2

About 2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione

2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione (PubChem CID 155124416) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione
PubChem CID155124416
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione
SMILESC=C(CC)C(=O)O.Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C5H6N2O2.C5H8O2/c1-3-2-6-5(9)7-4(3)8;1-3-4(2)5(6)7/h2H,1H3,(H2,6,7,8,9);2-3H2,1H3,(H,6,7)
InChIKeyCFMKJWFYIWSAHV-UHFFFAOYSA-N
XLogP0.41
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.41
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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Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione (CID 155124416) is 2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione is C=C(CC)C(=O)O.Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is CFMKJWFYIWSAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2.C5H8O2/c1-3-2-6-5(9)7-4(3)8;1-3-4(2)5(6)7/h2H,1H3,(H2,6,7,8,9);2-3H2,1H3,(H,6,7).
What are the key properties of 2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione?
2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 226.23 g/mol, XLogP of 0.41, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanoic acid;5-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 155124416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).