benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one)

C24H30N6O6 — CID 139064568

IUPACbenzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one)
SMILESCc1cc(=O)[nH]c(C)n1.Cc1cc(=O)[nH]c(C)n1.Cc1cc(=O)[nH]c(C)n1.Oc1cc(O)cc(O)c1
InChIInChI=1S/3C6H8N2O.C6H6O3/c3*1-4-3-6(9)8-5(2)7-4;7-4-1-5(8)3-6(9)2-4/h3*3H,1-2H3,(H,7,8,9);1-3,7-9H
InChIKeyLCWCYDIJJVQUDE-UHFFFAOYSA-N
MW498.54 g/mol
LogP1.96
Rot. Bonds

About benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one)

benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one) (PubChem CID 139064568) has the molecular formula C24H30N6O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one).

Molecular Properties

Compound Namebenzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one)
PubChem CID139064568
Molecular FormulaC24H30N6O6
Molecular Weight498.54 g/mol
Exact Mass498.22
IUPAC Namebenzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one)
SMILESCc1cc(=O)[nH]c(C)n1.Cc1cc(=O)[nH]c(C)n1.Cc1cc(=O)[nH]c(C)n1.Oc1cc(O)cc(O)c1
InChIInChI=1S/3C6H8N2O.C6H6O3/c3*1-4-3-6(9)8-5(2)7-4;7-4-1-5(8)3-6(9)2-4/h3*3H,1-2H3,(H,7,8,9);1-3,7-9H
InChIKeyLCWCYDIJJVQUDE-UHFFFAOYSA-N
XLogP1.96
TPSA197.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one)?
The IUPAC name of benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one) (CID 139064568) is benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one).
What is the SMILES notation for benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one)?
The canonical SMILES for benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one) is Cc1cc(=O)[nH]c(C)n1.Cc1cc(=O)[nH]c(C)n1.Cc1cc(=O)[nH]c(C)n1.Oc1cc(O)cc(O)c1.
What is the InChIKey of benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one)?
The InChIKey is LCWCYDIJJVQUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8N2O.C6H6O3/c3*1-4-3-6(9)8-5(2)7-4;7-4-1-5(8)3-6(9)2-4/h3*3H,1-2H3,(H,7,8,9);1-3,7-9H.
What are the key properties of benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one)?
benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one) has a molecular weight of 498.54 g/mol, XLogP of 1.96, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-triol;tris(2,4-dimethyl-1H-pyrimidin-6-one) is sourced from PubChem (CID 139064568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).