5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one

C24H22N4O5 — CID 164620755

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4cncnc4)CC3)c(O)cc(O)c12
InChIInChI=1S/C24H22N4O5/c29-17-3-1-15(2-4-17)22-10-21(32)23-20(31)9-19(30)18(24(23)33-22)13-27-5-7-28(8-6-27)16-11-25-14-26-12-16/h1-4,9-12,14,29-31H,5-8,13H2
InChIKeyFKVHDFTTYJQKSR-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.69
Rot. Bonds4

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one (PubChem CID 164620755) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one
PubChem CID164620755
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4cncnc4)CC3)c(O)cc(O)c12
InChIInChI=1S/C24H22N4O5/c29-17-3-1-15(2-4-17)22-10-21(32)23-20(31)9-19(30)18(24(23)33-22)13-27-5-7-28(8-6-27)16-11-25-14-26-12-16/h1-4,9-12,14,29-31H,5-8,13H2
InChIKeyFKVHDFTTYJQKSR-UHFFFAOYSA-N
XLogP2.69
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(4-methylphenyl)piperazin-1-yl]methyl]chromen-4-one
CID 164609306
8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 164617419
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-(morpholin-4-ylmethyl)chromen-4-one
CID 71450402
5-hydroxy-2-(4-hydroxyphenyl)-7-morpholin-4-ylchromen-4-one
CID 90643979
8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 163090228
8-ethyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 130427398
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 139750917
8-cyclopentyloxy-5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 155560694
4-[4-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]piperazin-1-yl]phenol
CID 9027611
2-(4-bromophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 139750916
2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 59152467
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 5281903

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one (CID 164620755) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one is O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4cncnc4)CC3)c(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one?
The InChIKey is FKVHDFTTYJQKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c29-17-3-1-15(2-4-17)22-10-21(32)23-20(31)9-19(30)18(24(23)33-22)13-27-5-7-28(8-6-27)16-11-25-14-26-12-16/h1-4,9-12,14,29-31H,5-8,13H2.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one has a molecular weight of 446.46 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]chromen-4-one is sourced from PubChem (CID 164620755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).