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

C15H17Br2N5O — CID 169378007

IUPAC3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde
SMILESNC1=NC2(CCCCC2)N(c2c(Br)cc(Br)cc2C=O)C(N)=N1
InChIInChI=1S/C15H17Br2N5O/c16-10-6-9(8-23)12(11(17)7-10)22-14(19)20-13(18)21-15(22)4-2-1-3-5-15/h6-8H,1-5H2,(H4,18,19,20,21)
InChIKeyPNPGNWLXQDYWNH-UHFFFAOYSA-N
MW443.14 g/mol
LogP3.13
Rot. Bonds2

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

3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde (PubChem CID 169378007) has the molecular formula C15H17Br2N5O and a molecular weight of 443.14 g/mol. Its IUPAC name is 3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde.

Molecular Properties

Compound Name3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde
PubChem CID169378007
Molecular FormulaC15H17Br2N5O
Molecular Weight443.14 g/mol
Exact Mass440.98
IUPAC Name3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde
SMILESNC1=NC2(CCCCC2)N(c2c(Br)cc(Br)cc2C=O)C(N)=N1
InChIInChI=1S/C15H17Br2N5O/c16-10-6-9(8-23)12(11(17)7-10)22-14(19)20-13(18)21-15(22)4-2-1-3-5-15/h6-8H,1-5H2,(H4,18,19,20,21)
InChIKeyPNPGNWLXQDYWNH-UHFFFAOYSA-N
XLogP3.13
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.14
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-2,6-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373625
5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373941
5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374409
5-[4-bromo-2,6-di(propan-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373945
5-(2-bromo-4,5-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373694
5-(2-bromo-4-tert-butyl-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376136
5-(2,4-dibromo-5-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375803
5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373698
5-(5-bromo-2-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373637
5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168
6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169378109
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169376493

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde?
The IUPAC name of 3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde (CID 169378007) is 3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde.
What is the SMILES notation for 3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde?
The canonical SMILES for 3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde is NC1=NC2(CCCCC2)N(c2c(Br)cc(Br)cc2C=O)C(N)=N1.
What is the InChIKey of 3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde?
The InChIKey is PNPGNWLXQDYWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2N5O/c16-10-6-9(8-23)12(11(17)7-10)22-14(19)20-13(18)21-15(22)4-2-1-3-5-15/h6-8H,1-5H2,(H4,18,19,20,21).
What are the key properties of 3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde?
3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde has a molecular weight of 443.14 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzaldehyde is sourced from PubChem (CID 169378007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).