N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide

C13H12N6O2 — CID 137152156

IUPACN'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide
SMILES[H]/N=N/N=C(N)c1cc(-c2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C13H12N6O2/c14-13(18-19-15)10-6-9(16-7-17-10)8-1-2-11-12(5-8)21-4-3-20-11/h1-2,5-7H,3-4H2,(H3,14,15,18)
InChIKeyQGHVFPXHDMTPGP-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.57
Rot. Bonds3

About N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide

N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide (PubChem CID 137152156) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide
PubChem CID137152156
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC NameN'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide
SMILES[H]/N=N/N=C(N)c1cc(-c2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C13H12N6O2/c14-13(18-19-15)10-6-9(16-7-17-10)8-1-2-11-12(5-8)21-4-3-20-11/h1-2,5-7H,3-4H2,(H3,14,15,18)
InChIKeyQGHVFPXHDMTPGP-UHFFFAOYSA-N
XLogP1.57
TPSA118.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-diazenyl-6-(3,4-difluorophenyl)pyrimidine-4-carboximidamide
CID 137045363
6-[3-chloro-4-(1-methoxycyclopropyl)phenyl]-N'-diazenylpyrimidine-4-carboximidamide
CID 137127099
ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
CID 71285314
3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide
CID 175580971
[6-(4-tert-butylphenyl)pyrimidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 16749437
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]ethanamine
CID 117001756
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole
CID 147188821
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine
CID 116903863
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 169402124
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenoxy)pyrimidin-5-amine
CID 83285566

Frequently Asked Questions

What is the IUPAC name of N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide?
The IUPAC name of N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide (CID 137152156) is N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide.
What is the SMILES notation for N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide?
The canonical SMILES for N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide is [H]/N=N/N=C(N)c1cc(-c2ccc3c(c2)OCCO3)ncn1.
What is the InChIKey of N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide?
The InChIKey is QGHVFPXHDMTPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c14-13(18-19-15)10-6-9(16-7-17-10)8-1-2-11-12(5-8)21-4-3-20-11/h1-2,5-7H,3-4H2,(H3,14,15,18).
What are the key properties of N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide?
N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide has a molecular weight of 284.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-diazenyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboximidamide is sourced from PubChem (CID 137152156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).