8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione

C12H11N5O2 — CID 114402176

IUPAC8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
SMILESCNc1ccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)cc1
InChIInChI=1S/C12H11N5O2/c1-13-7-4-2-6(3-5-7)9-14-8-10(15-9)16-12(19)17-11(8)18/h2-5,13H,1H3,(H3,14,15,16,17,18,19)
InChIKeySIEWVFICLSHZEP-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.65
Rot. Bonds2

About 8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione

8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione (PubChem CID 114402176) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
PubChem CID114402176
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
SMILESCNc1ccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)cc1
InChIInChI=1S/C12H11N5O2/c1-13-7-4-2-6(3-5-7)9-14-8-10(15-9)16-12(19)17-11(8)18/h2-5,13H,1H3,(H3,14,15,16,17,18,19)
InChIKeySIEWVFICLSHZEP-UHFFFAOYSA-N
XLogP0.65
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione (CID 114402176) is 8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione is CNc1ccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)cc1.
What is the InChIKey of 8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is SIEWVFICLSHZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-13-7-4-2-6(3-5-7)9-14-8-10(15-9)16-12(19)17-11(8)18/h2-5,13H,1H3,(H3,14,15,16,17,18,19).
What are the key properties of 8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione?
8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 257.25 g/mol, XLogP of 0.65, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).