6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine

C12H10N4O3 — CID 114747242

IUPAC6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine
SMILESNc1ncnc(-c2cccc3c2OCC3)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c13-12-10(16(17)18)9(14-6-15-12)8-3-1-2-7-4-5-19-11(7)8/h1-3,6H,4-5H2,(H2,13,14,15)
InChIKeyYZMBFAMFRBRPHZ-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.57
Rot. Bonds2

About 6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine

6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine (PubChem CID 114747242) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine
PubChem CID114747242
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine
SMILESNc1ncnc(-c2cccc3c2OCC3)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c13-12-10(16(17)18)9(14-6-15-12)8-3-1-2-7-4-5-19-11(7)8/h1-3,6H,4-5H2,(H2,13,14,15)
InChIKeyYZMBFAMFRBRPHZ-UHFFFAOYSA-N
XLogP1.57
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

6-(2,3-dihydro-1-benzofuran-7-yl)-5-propan-2-ylpyrimidin-4-amine
CID 114747278
4-chloro-6-(2,3-dihydro-1-benzofuran-7-yl)-5-methoxypyrimidine
CID 114747133
6-(2,3-dihydro-1-benzofuran-7-yl)-5-ethyl-N-propylpyrimidin-4-amine
CID 114747264
5-(2,3-dihydro-1-benzofuran-7-yl)-1,3-thiazol-2-amine
CID 114746396
6-(2,3-dihydro-1-benzofuran-7-yl)-5-methyl-2-propylpyrimidin-4-amine
CID 114747241
6-imidazo[1,2-a]pyridin-5-yl-5-nitropyrimidin-4-amine
CID 102627390
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
CID 107855427
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine
CID 2960132
4-(2,3-dihydro-1-benzofuran-7-yl)-2H-phthalazin-1-one
CID 106522410
4-bromo-5-(2,3-dihydro-1-benzofuran-7-yl)pyrimidine
CID 105371643
2,3-dihydro-1-benzofuran-7-amine;hydrobromide
CID 168986288
4-(2,3-dihydro-1-benzofuran-7-yl)-1H-pyridazin-6-one
CID 106522385

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine (CID 114747242) is 6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine is Nc1ncnc(-c2cccc3c2OCC3)c1[N+](=O)[O-].
What is the InChIKey of 6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine?
The InChIKey is YZMBFAMFRBRPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c13-12-10(16(17)18)9(14-6-15-12)8-3-1-2-7-4-5-19-11(7)8/h1-3,6H,4-5H2,(H2,13,14,15).
What are the key properties of 6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine?
6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine has a molecular weight of 258.24 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1-benzofuran-7-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114747242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).