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

C15H18BrN5O2 — CID 169376493

IUPAC2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(C(=O)O)c(Br)c2)C(N)=N1
InChIInChI=1S/C15H18BrN5O2/c16-11-8-9(4-5-10(11)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)
InChIKeyXPASMYXJKGDBCQ-UHFFFAOYSA-N
MW380.25 g/mol
LogP2.26
Rot. Bonds2

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

2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid (PubChem CID 169376493) has the molecular formula C15H18BrN5O2 and a molecular weight of 380.25 g/mol. Its IUPAC name is 2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
PubChem CID169376493
Molecular FormulaC15H18BrN5O2
Molecular Weight380.25 g/mol
Exact Mass379.06
IUPAC Name2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(C(=O)O)c(Br)c2)C(N)=N1
InChIInChI=1S/C15H18BrN5O2/c16-11-8-9(4-5-10(11)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)
InChIKeyXPASMYXJKGDBCQ-UHFFFAOYSA-N
XLogP2.26
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid
CID 169378243
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168
5-[4-bromo-3-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373580
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid
CID 169373966
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169375360
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
CID 169376446
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
azepan-1-yl-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methanone
CID 169374664

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
The IUPAC name of 2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid (CID 169376493) is 2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
The canonical SMILES for 2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid is NC1=NC2(CCCCC2)N(c2ccc(C(=O)O)c(Br)c2)C(N)=N1.
What is the InChIKey of 2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
The InChIKey is XPASMYXJKGDBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O2/c16-11-8-9(4-5-10(11)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-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid?
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid has a molecular weight of 380.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid is sourced from PubChem (CID 169376493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).