N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine

C19H15N5O4 — CID 167462357

IUPACN-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine
SMILESO=[N+]([O-])c1cccnc1Nc1cnc(Oc2cccc3c2C2(CC2)CO3)nc1
InChIInChI=1S/C19H15N5O4/c25-24(26)13-3-2-8-20-17(13)23-12-9-21-18(22-10-12)28-15-5-1-4-14-16(15)19(6-7-19)11-27-14/h1-5,8-10H,6-7,11H2,(H,20,23)
InChIKeyNACJDKUKWJYBMP-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.74
Rot. Bonds5

About N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine

N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine (PubChem CID 167462357) has the molecular formula C19H15N5O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine.

Molecular Properties

Compound NameN-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine
PubChem CID167462357
Molecular FormulaC19H15N5O4
Molecular Weight377.36 g/mol
Exact Mass377.11
IUPAC NameN-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine
SMILESO=[N+]([O-])c1cccnc1Nc1cnc(Oc2cccc3c2C2(CC2)CO3)nc1
InChIInChI=1S/C19H15N5O4/c25-24(26)13-3-2-8-20-17(13)23-12-9-21-18(22-10-12)28-15-5-1-4-14-16(15)19(6-7-19)11-27-14/h1-5,8-10H,6-7,11H2,(H,20,23)
InChIKeyNACJDKUKWJYBMP-UHFFFAOYSA-N
XLogP3.74
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
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 N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine?
The IUPAC name of N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine (CID 167462357) is N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine.
What is the SMILES notation for N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine?
The canonical SMILES for N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine is O=[N+]([O-])c1cccnc1Nc1cnc(Oc2cccc3c2C2(CC2)CO3)nc1.
What is the InChIKey of N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine?
The InChIKey is NACJDKUKWJYBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4/c25-24(26)13-3-2-8-20-17(13)23-12-9-21-18(22-10-12)28-15-5-1-4-14-16(15)19(6-7-19)11-27-14/h1-5,8-10H,6-7,11H2,(H,20,23).
What are the key properties of N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine?
N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine has a molecular weight of 377.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine is sourced from PubChem (CID 167462357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).