1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one

C26H21ClN2O6 — CID 56977677

IUPAC1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one
SMILESO=C(Cn1cc(Cl)cnc1=O)c1ccc(C(O)(O)c2ccccc2)c(C(O)(O)c2ccccc2)c1
InChIInChI=1S/C26H21ClN2O6/c27-20-14-28-24(31)29(15-20)16-23(30)17-11-12-21(25(32,33)18-7-3-1-4-8-18)22(13-17)26(34,35)19-9-5-2-6-10-19/h1-15,32-35H,16H2
InChIKeyYVOXYBRYPVCYSH-UHFFFAOYSA-N
MW492.92 g/mol
LogP2.15
Rot. Bonds7

About 1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one

1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one (PubChem CID 56977677) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is 1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one
PubChem CID56977677
Molecular FormulaC26H21ClN2O6
Molecular Weight492.92 g/mol
Exact Mass492.11
IUPAC Name1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one
SMILESO=C(Cn1cc(Cl)cnc1=O)c1ccc(C(O)(O)c2ccccc2)c(C(O)(O)c2ccccc2)c1
InChIInChI=1S/C26H21ClN2O6/c27-20-14-28-24(31)29(15-20)16-23(30)17-11-12-21(25(32,33)18-7-3-1-4-8-18)22(13-17)26(34,35)19-9-5-2-6-10-19/h1-15,32-35H,16H2
InChIKeyYVOXYBRYPVCYSH-UHFFFAOYSA-N
XLogP2.15
TPSA132.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one?
The IUPAC name of 1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one (CID 56977677) is 1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one.
What is the SMILES notation for 1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one?
The canonical SMILES for 1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one is O=C(Cn1cc(Cl)cnc1=O)c1ccc(C(O)(O)c2ccccc2)c(C(O)(O)c2ccccc2)c1.
What is the InChIKey of 1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one?
The InChIKey is YVOXYBRYPVCYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c27-20-14-28-24(31)29(15-20)16-23(30)17-11-12-21(25(32,33)18-7-3-1-4-8-18)22(13-17)26(34,35)19-9-5-2-6-10-19/h1-15,32-35H,16H2.
What are the key properties of 1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one?
1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one has a molecular weight of 492.92 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,4-bis[dihydroxy(phenyl)methyl]phenyl]-2-oxoethyl]-5-chloropyrimidin-2-one is sourced from PubChem (CID 56977677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).