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

C15H18IN5O2 — CID 169373966

IUPAC2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(I)cc2C(=O)O)C(N)=N1
InChIInChI=1S/C15H18IN5O2/c16-9-4-5-11(10(8-9)12(22)23)21-14(18)19-13(17)20-15(21)6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,22,23)(H4,17,18,19,20)
InChIKeySGIJTQWPJDLUHN-UHFFFAOYSA-N
MW427.25 g/mol
LogP2.10
Rot. Bonds2

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

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid (PubChem CID 169373966) has the molecular formula C15H18IN5O2 and a molecular weight of 427.25 g/mol. Its IUPAC name is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid
PubChem CID169373966
Molecular FormulaC15H18IN5O2
Molecular Weight427.25 g/mol
Exact Mass427.05
IUPAC Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(I)cc2C(=O)O)C(N)=N1
InChIInChI=1S/C15H18IN5O2/c16-9-4-5-11(10(8-9)12(22)23)21-14(18)19-13(17)20-15(21)6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,22,23)(H4,17,18,19,20)
InChIKeySGIJTQWPJDLUHN-UHFFFAOYSA-N
XLogP2.10
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
CID 169373670
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid
CID 169378243
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169374516
[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone
CID 169374115
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169376493
5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide
CID 169374632
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169378302
1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
CID 169377769
1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone
CID 169376442
[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone
CID 169378043

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid?
The IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid (CID 169373966) is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid.
What is the SMILES notation for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid?
The canonical SMILES for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid is NC1=NC2(CCCCC2)N(c2ccc(I)cc2C(=O)O)C(N)=N1.
What is the InChIKey of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid?
The InChIKey is SGIJTQWPJDLUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN5O2/c16-9-4-5-11(10(8-9)12(22)23)21-14(18)19-13(17)20-15(21)6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,22,23)(H4,17,18,19,20).
What are the key properties of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid?
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid has a molecular weight of 427.25 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid is sourced from PubChem (CID 169373966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).