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

C20H17N5O4 — CID 167462388

IUPACN-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine
SMILESCc1ccnc(Nc2cnc(Oc3cccc4c3C3(CC3)CO4)nc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N5O4/c1-12-5-8-21-18(17(12)25(26)27)24-13-9-22-19(23-10-13)29-15-4-2-3-14-16(15)20(6-7-20)11-28-14/h2-5,8-10H,6-7,11H2,1H3,(H,21,24)
InChIKeyLVCKKJMNPWWTDE-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.05
Rot. Bonds5

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

N-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine (PubChem CID 167462388) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is N-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine.

Molecular Properties

Compound NameN-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine
PubChem CID167462388
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC NameN-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine
SMILESCc1ccnc(Nc2cnc(Oc3cccc4c3C3(CC3)CO4)nc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17N5O4/c1-12-5-8-21-18(17(12)25(26)27)24-13-9-22-19(23-10-13)29-15-4-2-3-14-16(15)20(6-7-20)11-28-14/h2-5,8-10H,6-7,11H2,1H3,(H,21,24)
InChIKeyLVCKKJMNPWWTDE-UHFFFAOYSA-N
XLogP4.05
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.05
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-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine?
The IUPAC name of N-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine (CID 167462388) is N-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine.
What is the SMILES notation for N-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine?
The canonical SMILES for N-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine is Cc1ccnc(Nc2cnc(Oc3cccc4c3C3(CC3)CO4)nc2)c1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine?
The InChIKey is LVCKKJMNPWWTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-12-5-8-21-18(17(12)25(26)27)24-13-9-22-19(23-10-13)29-15-4-2-3-14-16(15)20(6-7-20)11-28-14/h2-5,8-10H,6-7,11H2,1H3,(H,21,24).
What are the key properties of N-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine?
N-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine has a molecular weight of 391.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitro-2-pyridinyl)-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrimidin-5-amine is sourced from PubChem (CID 167462388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).