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

C16H19BrFN5O2 — CID 169378027

IUPAC2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid
SMILESCc1cc(F)c(Br)c(C(=O)O)c1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H19BrFN5O2/c1-8-7-9(18)11(17)10(13(24)25)12(8)23-15(20)21-14(19)22-16(23)5-3-2-4-6-16/h7H,2-6H2,1H3,(H,24,25)(H4,19,20,21,22)
InChIKeyPGDKWNGJQQLYHB-UHFFFAOYSA-N
MW412.26 g/mol
LogP2.70
Rot. Bonds2

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

2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid (PubChem CID 169378027) has the molecular formula C16H19BrFN5O2 and a molecular weight of 412.26 g/mol. Its IUPAC name is 2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid
PubChem CID169378027
Molecular FormulaC16H19BrFN5O2
Molecular Weight412.26 g/mol
Exact Mass411.07
IUPAC Name2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid
SMILESCc1cc(F)c(Br)c(C(=O)O)c1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H19BrFN5O2/c1-8-7-9(18)11(17)10(13(24)25)12(8)23-15(20)21-14(19)22-16(23)5-3-2-4-6-16/h7H,2-6H2,1H3,(H,24,25)(H4,19,20,21,22)
InChIKeyPGDKWNGJQQLYHB-UHFFFAOYSA-N
XLogP2.70
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid?
The IUPAC name of 2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid (CID 169378027) is 2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid.
What is the SMILES notation for 2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid?
The canonical SMILES for 2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid is Cc1cc(F)c(Br)c(C(=O)O)c1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid?
The InChIKey is PGDKWNGJQQLYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN5O2/c1-8-7-9(18)11(17)10(13(24)25)12(8)23-15(20)21-14(19)22-16(23)5-3-2-4-6-16/h7H,2-6H2,1H3,(H,24,25)(H4,19,20,21,22).
What are the key properties of 2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid?
2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid has a molecular weight of 412.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluoro-5-methylbenzoic acid is sourced from PubChem (CID 169378027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).