6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine

C13H18N10 — CID 15346036

IUPAC6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(C2CC3CC2CC3c2nc(N)nc(N)n2)n1
InChIInChI=1S/C13H18N10/c14-10-18-8(19-11(15)22-10)6-2-4-1-5(6)3-7(4)9-20-12(16)23-13(17)21-9/h4-7H,1-3H2,(H4,14,15,18,19,22)(H4,16,17,20,21,23)
InChIKeyBKYMOFKAHRQJNT-UHFFFAOYSA-N
MW314.36 g/mol
LogP-0.32
Rot. Bonds2

About 6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine

6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine (PubChem CID 15346036) has the molecular formula C13H18N10 and a molecular weight of 314.36 g/mol. Its IUPAC name is 6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine
PubChem CID15346036
Molecular FormulaC13H18N10
Molecular Weight314.36 g/mol
Exact Mass314.17
IUPAC Name6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(C2CC3CC2CC3c2nc(N)nc(N)n2)n1
InChIInChI=1S/C13H18N10/c14-10-18-8(19-11(15)22-10)6-2-4-1-5(6)3-7(4)9-20-12(16)23-13(17)21-9/h4-7H,1-3H2,(H4,14,15,18,19,22)(H4,16,17,20,21,23)
InChIKeyBKYMOFKAHRQJNT-UHFFFAOYSA-N
XLogP-0.32
TPSA181.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine (CID 15346036) is 6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(C2CC3CC2CC3c2nc(N)nc(N)n2)n1.
What is the InChIKey of 6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BKYMOFKAHRQJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N10/c14-10-18-8(19-11(15)22-10)6-2-4-1-5(6)3-7(4)9-20-12(16)23-13(17)21-9/h4-7H,1-3H2,(H4,14,15,18,19,22)(H4,16,17,20,21,23).
What are the key properties of 6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine?
6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 314.36 g/mol, XLogP of -0.32, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4,6-diamino-1,3,5-triazin-2-yl)-2-bicyclo[2.2.1]heptanyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 15346036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).