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

C21H22N6O3 — CID 169378043

IUPAC[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone
SMILESNC1=NC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)C(N)=N1
InChIInChI=1S/C21H22N6O3/c22-19-24-20(23)26(21(25-19)11-5-2-6-12-21)17-10-9-15(27(29)30)13-16(17)18(28)14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2,(H4,22,23,24,25)
InChIKeyJQZVGKCKZRKCEO-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.94
Rot. Bonds4

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

[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone (PubChem CID 169378043) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone
PubChem CID169378043
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone
SMILESNC1=NC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)C(N)=N1
InChIInChI=1S/C21H22N6O3/c22-19-24-20(23)26(21(25-19)11-5-2-6-12-21)17-10-9-15(27(29)30)13-16(17)18(28)14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2,(H4,22,23,24,25)
InChIKeyJQZVGKCKZRKCEO-UHFFFAOYSA-N
XLogP2.94
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone?
The IUPAC name of [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone (CID 169378043) is [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone?
The canonical SMILES for [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone is NC1=NC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)C(N)=N1.
What is the InChIKey of [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone?
The InChIKey is JQZVGKCKZRKCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c22-19-24-20(23)26(21(25-19)11-5-2-6-12-21)17-10-9-15(27(29)30)13-16(17)18(28)14-7-3-1-4-8-14/h1,3-4,7-10,13H,2,5-6,11-12H2,(H4,22,23,24,25).
What are the key properties of [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone?
[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone has a molecular weight of 406.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 169378043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).