bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine)

C22H26N6O4 — CID 139147345

IUPACbis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine)
SMILESCc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Nc1ncccn1.Nc1ncccn1
InChIInChI=1S/2C7H8O2.2C4H5N3/c2*1-5-2-6(8)4-7(9)3-5;2*5-4-6-2-1-3-7-4/h2*2-4,8-9H,1H3;2*1-3H,(H2,5,6,7)
InChIKeyRUNOWIXWYLWZQN-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.93
Rot. Bonds

About bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine)

bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine) (PubChem CID 139147345) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine).

Molecular Properties

Compound Namebis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine)
PubChem CID139147345
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Namebis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine)
SMILESCc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Nc1ncccn1.Nc1ncccn1
InChIInChI=1S/2C7H8O2.2C4H5N3/c2*1-5-2-6(8)4-7(9)3-5;2*5-4-6-2-1-3-7-4/h2*2-4,8-9H,1H3;2*1-3H,(H2,5,6,7)
InChIKeyRUNOWIXWYLWZQN-UHFFFAOYSA-N
XLogP2.93
TPSA184.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine)?
The IUPAC name of bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine) (CID 139147345) is bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine).
What is the SMILES notation for bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine)?
The canonical SMILES for bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine) is Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Nc1ncccn1.Nc1ncccn1.
What is the InChIKey of bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine)?
The InChIKey is RUNOWIXWYLWZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O2.2C4H5N3/c2*1-5-2-6(8)4-7(9)3-5;2*5-4-6-2-1-3-7-4/h2*2-4,8-9H,1H3;2*1-3H,(H2,5,6,7).
What are the key properties of bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine)?
bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine) has a molecular weight of 438.49 g/mol, XLogP of 2.93, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylbenzene-1,3-diol);bis(pyrimidin-2-amine) is sourced from PubChem (CID 139147345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).