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

C19H27N5O2 — CID 169373936

IUPAC2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
SMILESCC(C)COC(=O)c1ccccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C19H27N5O2/c1-13(2)12-26-16(25)14-8-4-5-9-15(14)24-18(21)22-17(20)23-19(24)10-6-3-7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H4,20,21,22,23)
InChIKeyGBNULXYACNBUCJ-UHFFFAOYSA-N
MW357.46 g/mol
LogP2.61
Rot. Bonds4

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

2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate (PubChem CID 169373936) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
PubChem CID169373936
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
SMILESCC(C)COC(=O)c1ccccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C19H27N5O2/c1-13(2)12-26-16(25)14-8-4-5-9-15(14)24-18(21)22-17(20)23-19(24)10-6-3-7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H4,20,21,22,23)
InChIKeyGBNULXYACNBUCJ-UHFFFAOYSA-N
XLogP2.61
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
The IUPAC name of 2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate (CID 169373936) is 2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate.
What is the SMILES notation for 2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
The canonical SMILES for 2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate is CC(C)COC(=O)c1ccccc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
The InChIKey is GBNULXYACNBUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-13(2)12-26-16(25)14-8-4-5-9-15(14)24-18(21)22-17(20)23-19(24)10-6-3-7-11-19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3,(H4,20,21,22,23).
What are the key properties of 2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate?
2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate has a molecular weight of 357.46 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate is sourced from PubChem (CID 169373936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).