3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

C15H14N2O4 — CID 79012199

IUPAC3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1cn(Cc2cccc(C=CC(=O)O)c2)c(=O)[nH]c1=O
InChIInChI=1S/C15H14N2O4/c1-10-8-17(15(21)16-14(10)20)9-12-4-2-3-11(7-12)5-6-13(18)19/h2-8H,9H2,1H3,(H,18,19)(H,16,20,21)
InChIKeyFOPABXCPRWSTOV-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.99
Rot. Bonds4

About 3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 79012199) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID79012199
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1cn(Cc2cccc(C=CC(=O)O)c2)c(=O)[nH]c1=O
InChIInChI=1S/C15H14N2O4/c1-10-8-17(15(21)16-14(10)20)9-12-4-2-3-11(7-12)5-6-13(18)19/h2-8H,9H2,1H3,(H,18,19)(H,16,20,21)
InChIKeyFOPABXCPRWSTOV-UHFFFAOYSA-N
XLogP0.99
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78945069
ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate
CID 5276669
5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
CID 63778005
3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908378
5-acetyl-1-benzylpyrimidine-2,4-dione
CID 3334243
(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 103537617
3-[3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76944834
1-benzyl-5-hydroxypyrimidine-2,4-dione
CID 130005673
3-[3-[(3,5-dioxomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76906400
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
3-[3-(benzimidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 76908174
5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione
CID 139204388

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 79012199) is 3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is Cc1cn(Cc2cccc(C=CC(=O)O)c2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is FOPABXCPRWSTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-8-17(15(21)16-14(10)20)9-12-4-2-3-11(7-12)5-6-13(18)19/h2-8H,9H2,1H3,(H,18,19)(H,16,20,21).
What are the key properties of 3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79012199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).