4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid

C8H8N2O3 — CID 170483047

IUPAC4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cnc[nH]c1=O
InChIInChI=1S/C8H8N2O3/c11-7(12)3-1-2-6-4-9-5-10-8(6)13/h1-2,4-5H,3H2,(H,11,12)(H,9,10,13)
InChIKeyMDIGWIUQAKZYKK-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.26
Rot. Bonds3

About 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid

4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid (PubChem CID 170483047) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
PubChem CID170483047
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cnc[nH]c1=O
InChIInChI=1S/C8H8N2O3/c11-7(12)3-1-2-6-4-9-5-10-8(6)13/h1-2,4-5H,3H2,(H,11,12)(H,9,10,13)
InChIKeyMDIGWIUQAKZYKK-UHFFFAOYSA-N
XLogP0.26
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(methylamino)prop-1-enyl]-1H-pyrimidin-6-one
CID 169473083
5-(4-aminopent-1-enyl)-1H-pyrimidin-6-one
CID 68649411
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007
4-[4-(trifluoromethyl)-3-pyridinyl]but-3-enoic acid
CID 170483925
4-(3-amino-4-pyridinyl)but-3-enoic acid
CID 170483035
4-(5-chloro-3-pyridinyl)but-3-enoic acid
CID 170483048
4-(5-amino-1-methylpyrazol-4-yl)but-3-enoic acid
CID 170483094
4-pyridin-3-ylbut-3-enoic acid
CID 439
4-(6-oxo-1H-pyridin-3-yl)but-3-enoic acid
CID 170484561
(E)-4-(2-pyridin-4-ylphenyl)but-3-enoic acid
CID 19926633
4-(1H-indol-4-yl)but-3-enoic acid
CID 170483706
4-(5-bromo-3-pyridinyl)but-3-enoic acid
CID 170484556

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid?
The IUPAC name of 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid (CID 170483047) is 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid.
What is the SMILES notation for 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid?
The canonical SMILES for 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid is O=C(O)CC=Cc1cnc[nH]c1=O.
What is the InChIKey of 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid?
The InChIKey is MDIGWIUQAKZYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-7(12)3-1-2-6-4-9-5-10-8(6)13/h1-2,4-5H,3H2,(H,11,12)(H,9,10,13).
What are the key properties of 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid?
4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid has a molecular weight of 180.16 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-1H-pyrimidin-5-yl)but-3-enoic acid is sourced from PubChem (CID 170483047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).