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

C17H22BrN5O2 — CID 169377785

IUPACmethyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate
SMILESCOC(=O)c1cc(Br)c(C)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H22BrN5O2/c1-10-8-13(11(9-12(10)18)14(24)25-2)23-16(20)21-15(19)22-17(23)6-4-3-5-7-17/h8-9H,3-7H2,1-2H3,(H4,19,20,21,22)
InChIKeyQXBAAFRZMPMMFT-UHFFFAOYSA-N
MW408.30 g/mol
LogP2.65
Rot. Bonds2

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

methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate (PubChem CID 169377785) has the molecular formula C17H22BrN5O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate
PubChem CID169377785
Molecular FormulaC17H22BrN5O2
Molecular Weight408.30 g/mol
Exact Mass407.10
IUPAC Namemethyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate
SMILESCOC(=O)c1cc(Br)c(C)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C17H22BrN5O2/c1-10-8-13(11(9-12(10)18)14(24)25-2)23-16(20)21-15(19)22-17(23)6-4-3-5-7-17/h8-9H,3-7H2,1-2H3,(H4,19,20,21,22)
InChIKeyQXBAAFRZMPMMFT-UHFFFAOYSA-N
XLogP2.65
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169378302
methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate
CID 141478019
methyl 5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-iodobenzoate
CID 169378101
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
CID 169373670
5-(5-bromo-4-chloro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374201
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169378066
5-(4,6-dibromo-2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374409
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(2,4-dimethylphenyl)benzamide
CID 169374478
1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-hydroxy-5-methylphenyl]ethanone
CID 169374360
(4-chlorophenyl)-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxyphenyl]methanone
CID 169374258
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
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,6-dimethyl-1H-quinolin-2-one
CID 169375875

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate?
The IUPAC name of methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate (CID 169377785) is methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate?
The canonical SMILES for methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate is COC(=O)c1cc(Br)c(C)cc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate?
The InChIKey is QXBAAFRZMPMMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O2/c1-10-8-13(11(9-12(10)18)14(24)25-2)23-16(20)21-15(19)22-17(23)6-4-3-5-7-17/h8-9H,3-7H2,1-2H3,(H4,19,20,21,22).
What are the key properties of methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate?
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate has a molecular weight of 408.30 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate is sourced from PubChem (CID 169377785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).