4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione

C18H24N8O2 — CID 169377651

IUPAC4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)n(-c2cccc(N3C(N)=NC(N)=NC34CCCCC4)c2)c(=O)n1C
InChIInChI=1S/C18H24N8O2/c1-23-16(27)25(17(28)24(23)2)12-7-6-8-13(11-12)26-15(20)21-14(19)22-18(26)9-4-3-5-10-18/h6-8,11H,3-5,9-10H2,1-2H3,(H4,19,20,21,22)
InChIKeyQLXGIDHEAHGVBP-UHFFFAOYSA-N
MW384.44 g/mol
LogP-0.02
Rot. Bonds2

About 4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione

4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione (PubChem CID 169377651) has the molecular formula C18H24N8O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
PubChem CID169377651
Molecular FormulaC18H24N8O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC Name4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
SMILESCn1c(=O)n(-c2cccc(N3C(N)=NC(N)=NC34CCCCC4)c2)c(=O)n1C
InChIInChI=1S/C18H24N8O2/c1-23-16(27)25(17(28)24(23)2)12-7-6-8-13(11-12)26-15(20)21-14(19)22-18(26)9-4-3-5-10-18/h6-8,11H,3-5,9-10H2,1-2H3,(H4,19,20,21,22)
InChIKeyQLXGIDHEAHGVBP-UHFFFAOYSA-N
XLogP-0.02
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione with MolForge

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Related Compounds

5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
5-[3-(methylaminomethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373682
[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanesulfonamide
CID 169374573
azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone
CID 169374664
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3,3-trimethylindol-2-one
CID 169376401
5-(3-butoxyphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374690
5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374677
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
[5-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]furan-2-yl]methanol
CID 169376265
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide
CID 169374546
5-[3-(1H-imidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378203
5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374590

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione (CID 169377651) is 4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione is Cn1c(=O)n(-c2cccc(N3C(N)=NC(N)=NC34CCCCC4)c2)c(=O)n1C.
What is the InChIKey of 4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is QLXGIDHEAHGVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O2/c1-23-16(27)25(17(28)24(23)2)12-7-6-8-13(11-12)26-15(20)21-14(19)22-18(26)9-4-3-5-10-18/h6-8,11H,3-5,9-10H2,1-2H3,(H4,19,20,21,22).
What are the key properties of 4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione?
4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 384.44 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 169377651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).