6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione

C12H12N8O3 — CID 23514227

IUPAC6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
SMILESNc1nc(N)nc(-c2ccccc2)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H9N5.C3H3N3O3/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;7-1-4-2(8)6-3(9)5-1/h1-5H,(H4,10,11,12,13,14);(H3,4,5,6,7,8,9)
InChIKeyLEWNHNKEWYYLFL-UHFFFAOYSA-N
MW316.28 g/mol
LogP-1.55
Rot. Bonds1

About 6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione

6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione (PubChem CID 23514227) has the molecular formula C12H12N8O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
PubChem CID23514227
Molecular FormulaC12H12N8O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione
SMILESNc1nc(N)nc(-c2ccccc2)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C9H9N5.C3H3N3O3/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;7-1-4-2(8)6-3(9)5-1/h1-5H,(H4,10,11,12,13,14);(H3,4,5,6,7,8,9)
InChIKeyLEWNHNKEWYYLFL-UHFFFAOYSA-N
XLogP-1.55
TPSA189.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 5-1.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione (CID 23514227) is 6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione is Nc1nc(N)nc(-c2ccccc2)n1.O=c1[nH]c(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
The InChIKey is LEWNHNKEWYYLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5.C3H3N3O3/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;7-1-4-2(8)6-3(9)5-1/h1-5H,(H4,10,11,12,13,14);(H3,4,5,6,7,8,9).
What are the key properties of 6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione?
6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione has a molecular weight of 316.28 g/mol, XLogP of -1.55, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-1,3,5-triazine-2,4-diamine;1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 23514227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).