5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one

C13H20N10O — CID 141091580

IUPAC5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one
SMILESCC(=O)C(CCc1nc(N)nc(N)n1)CCc1nc(N)nc(N)n1
InChIInChI=1S/C13H20N10O/c1-6(24)7(2-4-8-18-10(14)22-11(15)19-8)3-5-9-20-12(16)23-13(17)21-9/h7H,2-5H2,1H3,(H4,14,15,18,19,22)(H4,16,17,20,21,23)
InChIKeyCDMMPBBKJVYSNC-UHFFFAOYSA-N
MW332.37 g/mol
LogP-0.84
Rot. Bonds7

About 5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one

5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one (PubChem CID 141091580) has the molecular formula C13H20N10O and a molecular weight of 332.37 g/mol. Its IUPAC name is 5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one.

Molecular Properties

Compound Name5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one
PubChem CID141091580
Molecular FormulaC13H20N10O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC Name5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one
SMILESCC(=O)C(CCc1nc(N)nc(N)n1)CCc1nc(N)nc(N)n1
InChIInChI=1S/C13H20N10O/c1-6(24)7(2-4-8-18-10(14)22-11(15)19-8)3-5-9-20-12(16)23-13(17)21-9/h7H,2-5H2,1H3,(H4,14,15,18,19,22)(H4,16,17,20,21,23)
InChIKeyCDMMPBBKJVYSNC-UHFFFAOYSA-N
XLogP-0.84
TPSA198.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.37
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one?
The IUPAC name of 5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one (CID 141091580) is 5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one.
What is the SMILES notation for 5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one?
The canonical SMILES for 5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one is CC(=O)C(CCc1nc(N)nc(N)n1)CCc1nc(N)nc(N)n1.
What is the InChIKey of 5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one?
The InChIKey is CDMMPBBKJVYSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N10O/c1-6(24)7(2-4-8-18-10(14)22-11(15)19-8)3-5-9-20-12(16)23-13(17)21-9/h7H,2-5H2,1H3,(H4,14,15,18,19,22)(H4,16,17,20,21,23).
What are the key properties of 5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one?
5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one has a molecular weight of 332.37 g/mol, XLogP of -0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diamino-1,3,5-triazin-2-yl)-3-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]pentan-2-one is sourced from PubChem (CID 141091580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).