ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate

C17H22IN5O2 — CID 169373670

IUPACethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
SMILESCCOC(=O)c1cc(I)ccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H22IN5O2/c1-2-25-14(24)12-10-11(18)6-7-13(12)23-16(20)21-15(19)22-17(23)8-4-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H4,19,20,21,22)
InChIKeyJLWUBLYTALQKCY-UHFFFAOYSA-N
MW455.30 g/mol
LogP2.58
Rot. Bonds3

About ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate

ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate (PubChem CID 169373670) has the molecular formula C17H22IN5O2 and a molecular weight of 455.30 g/mol. Its IUPAC name is ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate.

Molecular Properties

Compound Nameethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
PubChem CID169373670
Molecular FormulaC17H22IN5O2
Molecular Weight455.30 g/mol
Exact Mass455.08
IUPAC Nameethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
SMILESCCOC(=O)c1cc(I)ccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H22IN5O2/c1-2-25-14(24)12-10-11(18)6-7-13(12)23-16(20)21-15(19)22-17(23)8-4-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H4,19,20,21,22)
InChIKeyJLWUBLYTALQKCY-UHFFFAOYSA-N
XLogP2.58
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid
CID 169373966
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373608
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169378302
2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373936
ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate
CID 169375810
1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
CID 169377769
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate
CID 169377785
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate
CID 141478019
5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide
CID 169374632
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169378066
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol
CID 169375793

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate?
The IUPAC name of ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate (CID 169373670) is ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate.
What is the SMILES notation for ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate?
The canonical SMILES for ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate is CCOC(=O)c1cc(I)ccc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate?
The InChIKey is JLWUBLYTALQKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN5O2/c1-2-25-14(24)12-10-11(18)6-7-13(12)23-16(20)21-15(19)22-17(23)8-4-3-5-9-17/h6-7,10H,2-5,8-9H2,1H3,(H4,19,20,21,22).
What are the key properties of ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate?
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate has a molecular weight of 455.30 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate is sourced from PubChem (CID 169373670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).