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

C27H22N4O6 — CID 91358217

IUPAC6-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
SMILESCc1ccc(-n2c(O)c(C=C=CC=Cc3c(O)n(-c4ccc(C)cc4)c(=O)[nH]c3=O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C27H22N4O6/c1-16-8-12-18(13-9-16)30-24(34)20(22(32)28-26(30)36)6-4-3-5-7-21-23(33)29-27(37)31(25(21)35)19-14-10-17(2)11-15-19/h3-4,6-15,34-35H,1-2H3,(H,28,32,36)(H,29,33,37)
InChIKeyGNIWAXOANXQMFG-UHFFFAOYSA-N
MW498.50 g/mol
LogP2.27
Rot. Bonds5

About 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

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 (PubChem CID 91358217) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID91358217
Molecular FormulaC27H22N4O6
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC Name6-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
SMILESCc1ccc(-n2c(O)c(C=C=CC=Cc3c(O)n(-c4ccc(C)cc4)c(=O)[nH]c3=O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C27H22N4O6/c1-16-8-12-18(13-9-16)30-24(34)20(22(32)28-26(30)36)6-4-3-5-7-21-23(33)29-27(37)31(25(21)35)19-14-10-17(2)11-15-19/h3-4,6-15,34-35H,1-2H3,(H,28,32,36)(H,29,33,37)
InChIKeyGNIWAXOANXQMFG-UHFFFAOYSA-N
XLogP2.27
TPSA150.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(4-methylphenyl)-5-[(E)-pyrrol-2-ylidenemethyl]pyrimidine-2,4-dione
CID 135469953
1-(4-chlorophenyl)-6-hydroxy-5-(3-phenylpropa-1,2-dienyl)pyrimidine-2,4-dione
CID 91565094
6-hydroxy-5-(indol-2-ylidenemethyl)-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 899947
6-hydroxy-1-(4-methylphenyl)-5-nitrosopyrimidine-2,4-dione
CID 135512469
2-[4-[6-hydroxy-2,4-dioxo-5-(3-phenylpropa-1,2-dienyl)pyrimidin-1-yl]phenyl]acetic acid
CID 91094566
5-[(E)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135821587
5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 1107248
5-[(E)-(3,5-dibromo-2-pyridinyl)iminomethyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135460528
5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135572146
5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 136823787
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2c(O)c(C=C=CC=Cc3c(O)n(-c4ccc(C)cc4)c(=O)[nH]c3=O)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is GNIWAXOANXQMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-16-8-12-18(13-9-16)30-24(34)20(22(32)28-26(30)36)6-4-3-5-7-21-23(33)29-27(37)31(25(21)35)19-14-10-17(2)11-15-19/h3-4,6-15,34-35H,1-2H3,(H,28,32,36)(H,29,33,37).
What are the key properties of 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?
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 has a molecular weight of 498.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91358217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).