5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine

C15H12N6O3 — CID 133332628

IUPAC5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(Oc3ccccn3)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H12N6O3/c16-14-12(21(22)23)9-18-15(20-14)19-10-4-3-5-11(8-10)24-13-6-1-2-7-17-13/h1-9H,(H3,16,18,19,20)
InChIKeyXGPGUWXYZFRWHH-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.90
Rot. Bonds5

About 5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine

5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine (PubChem CID 133332628) has the molecular formula C15H12N6O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is 5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine
PubChem CID133332628
Molecular FormulaC15H12N6O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cccc(Oc3ccccn3)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H12N6O3/c16-14-12(21(22)23)9-18-15(20-14)19-10-4-3-5-11(8-10)24-13-6-1-2-7-17-13/h1-9H,(H3,16,18,19,20)
InChIKeyXGPGUWXYZFRWHH-UHFFFAOYSA-N
XLogP2.90
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.90
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 5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine (CID 133332628) is 5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine is Nc1nc(Nc2cccc(Oc3ccccn3)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is XGPGUWXYZFRWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3/c16-14-12(21(22)23)9-18-15(20-14)19-10-4-3-5-11(8-10)24-13-6-1-2-7-17-13/h1-9H,(H3,16,18,19,20).
What are the key properties of 5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine?
5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 324.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 133332628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).