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

C14H17BrFN5O — CID 169378109

IUPAC6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
SMILESNC1=NC2(CCCCC2)N(c2c(F)ccc(Br)c2O)C(N)=N1
InChIInChI=1S/C14H17BrFN5O/c15-8-4-5-9(16)10(11(8)22)21-13(18)19-12(17)20-14(21)6-2-1-3-7-14/h4-5,22H,1-3,6-7H2,(H4,17,18,19,20)
InChIKeyUDQQCSHNEGIQOP-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.40
Rot. Bonds1

About 6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol

6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol (PubChem CID 169378109) has the molecular formula C14H17BrFN5O and a molecular weight of 370.23 g/mol. Its IUPAC name is 6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol.

Molecular Properties

Compound Name6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
PubChem CID169378109
Molecular FormulaC14H17BrFN5O
Molecular Weight370.23 g/mol
Exact Mass369.06
IUPAC Name6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
SMILESNC1=NC2(CCCCC2)N(c2c(F)ccc(Br)c2O)C(N)=N1
InChIInChI=1S/C14H17BrFN5O/c15-8-4-5-9(16)10(11(8)22)21-13(18)19-12(17)20-14(21)6-2-1-3-7-14/h4-5,22H,1-3,6-7H2,(H4,17,18,19,20)
InChIKeyUDQQCSHNEGIQOP-UHFFFAOYSA-N
XLogP2.40
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-bromo-6-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373698
5-(2,6-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373513
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
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169373675
5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373996
5-(2,6-difluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375379
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
5-(3-cyclopropyl-4-fluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377676
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol?
The IUPAC name of 6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol (CID 169378109) is 6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol.
What is the SMILES notation for 6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol?
The canonical SMILES for 6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol is NC1=NC2(CCCCC2)N(c2c(F)ccc(Br)c2O)C(N)=N1.
What is the InChIKey of 6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol?
The InChIKey is UDQQCSHNEGIQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN5O/c15-8-4-5-9(16)10(11(8)22)21-13(18)19-12(17)20-14(21)6-2-1-3-7-14/h4-5,22H,1-3,6-7H2,(H4,17,18,19,20).
What are the key properties of 6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol?
6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol has a molecular weight of 370.23 g/mol, XLogP of 2.40, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol is sourced from PubChem (CID 169378109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).