2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid

C21H16N2O5 — CID 91094566

IUPAC2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2c(O)c(C=C=Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H16N2O5/c24-18(25)13-15-9-11-16(12-10-15)23-20(27)17(19(26)22-21(23)28)8-4-7-14-5-2-1-3-6-14/h1-3,5-12,27H,13H2,(H,24,25)(H,22,26,28)
InChIKeyZKGAJUHTXPHERE-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.18
Rot. Bonds5

About 2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid

2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid (PubChem CID 91094566) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid
PubChem CID91094566
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2c(O)c(C=C=Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H16N2O5/c24-18(25)13-15-9-11-16(12-10-15)23-20(27)17(19(26)22-21(23)28)8-4-7-14-5-2-1-3-6-14/h1-3,5-12,27H,13H2,(H,24,25)(H,22,26,28)
InChIKeyZKGAJUHTXPHERE-UHFFFAOYSA-N
XLogP2.18
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid with MolForge

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Related Compounds

1-(4-chlorophenyl)-6-hydroxy-5-(3-phenylpropa-1,2-dienyl)pyrimidine-2,4-dione
CID 91565094
6-hydroxy-5-(3-phenylpropa-1,2-dienyl)-1-quinolin-5-ylpyrimidine-2,4-dione
CID 91604534
2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135652602
(2S)-2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135957733
6-hydroxy-5-[5-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]penta-1,3,4-trienyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 91358217
5-[3-[4-(diethylamino)phenyl]propa-1,2-dienyl]-6-hydroxy-1-(4-phenoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 91189841
5-[3-[2,4-dihydroxy-5-(3-hydroxyphenyl)-6-oxo-1H-pyridin-3-yl]propa-1,2-dienyl]-6-hydroxy-1-(3-hydroxyphenyl)pyrimidine-2,4-dione
CID 91136465
5-[5-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)penta-1,3,4-trienyl]-4,7-dimethyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6-dione
CID 91146416
6-hydroxy-1-phenyl-5-[(E)-1,2,4-triazol-4-yliminomethyl]pyrimidine-2,4-dione
CID 135477983
5-[2-(3-dodecyl-4,4-dimethyl-1,3-oxazolidin-2-ylidene)ethenyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 91055240
2-[4-(2-sulfanylidene-3H-benzimidazol-1-yl)phenyl]acetic acid
CID 71169811
N-[(Z)-[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pentanamide
CID 135650695

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid (CID 91094566) is 2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-n2c(O)c(C=C=Cc3ccccc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid?
The InChIKey is ZKGAJUHTXPHERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-18(25)13-15-9-11-16(12-10-15)23-20(27)17(19(26)22-21(23)28)8-4-7-14-5-2-1-3-6-14/h1-3,5-12,27H,13H2,(H,24,25)(H,22,26,28).
What are the key properties of 2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid?
2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid has a molecular weight of 376.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 91094566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).