3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

C14H12N2O3 — CID 76952602

IUPAC3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Cn2cnccc2=O)cc1
InChIInChI=1S/C14H12N2O3/c17-13-7-8-15-10-16(13)9-12-3-1-11(2-4-12)5-6-14(18)19/h1-8,10H,9H2,(H,18,19)
InChIKeyIIRSVVCQKNCKRT-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.39
Rot. Bonds4

About 3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid

3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 76952602) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID76952602
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Cn2cnccc2=O)cc1
InChIInChI=1S/C14H12N2O3/c17-13-7-8-15-10-16(13)9-12-3-1-11(2-4-12)5-6-14(18)19/h1-8,10H,9H2,(H,18,19)
InChIKeyIIRSVVCQKNCKRT-UHFFFAOYSA-N
XLogP1.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.39
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

sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
(E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375487
(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
CID 21254775
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 54974833
N-iodo-N-methyl-4-[(6-oxopyrimidin-1-yl)methyl]benzamide
CID 163992406
3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78918629
(E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 14819555
(E)-3-[4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 105062028
3-[4-[(3-oxo-1,4-diazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77066548
(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375502
sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 174699094
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 4961802

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid (CID 76952602) is 3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(Cn2cnccc2=O)cc1.
What is the InChIKey of 3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is IIRSVVCQKNCKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-13-7-8-15-10-16(13)9-12-3-1-11(2-4-12)5-6-14(18)19/h1-8,10H,9H2,(H,18,19).
What are the key properties of 3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 256.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76952602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).