5-nitro-6-phenylmethoxypyrimidin-4-amine

C11H10N4O3 — CID 10105947

IUPAC5-nitro-6-phenylmethoxypyrimidin-4-amine
SMILESNc1ncnc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O3/c12-10-9(15(16)17)11(14-7-13-10)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14)
InChIKeyQHAPAKDNWZEJLZ-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.55
Rot. Bonds4

About 5-nitro-6-phenylmethoxypyrimidin-4-amine

5-nitro-6-phenylmethoxypyrimidin-4-amine (PubChem CID 10105947) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 5-nitro-6-phenylmethoxypyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-6-phenylmethoxypyrimidin-4-amine
PubChem CID10105947
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name5-nitro-6-phenylmethoxypyrimidin-4-amine
SMILESNc1ncnc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O3/c12-10-9(15(16)17)11(14-7-13-10)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14)
InChIKeyQHAPAKDNWZEJLZ-UHFFFAOYSA-N
XLogP1.55
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-phenylmethoxypyrimidin-4-amine?
The IUPAC name of 5-nitro-6-phenylmethoxypyrimidin-4-amine (CID 10105947) is 5-nitro-6-phenylmethoxypyrimidin-4-amine.
What is the SMILES notation for 5-nitro-6-phenylmethoxypyrimidin-4-amine?
The canonical SMILES for 5-nitro-6-phenylmethoxypyrimidin-4-amine is Nc1ncnc(OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-6-phenylmethoxypyrimidin-4-amine?
The InChIKey is QHAPAKDNWZEJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c12-10-9(15(16)17)11(14-7-13-10)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14).
What are the key properties of 5-nitro-6-phenylmethoxypyrimidin-4-amine?
5-nitro-6-phenylmethoxypyrimidin-4-amine has a molecular weight of 246.23 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-phenylmethoxypyrimidin-4-amine is sourced from PubChem (CID 10105947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).