4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine

C11H18N6O3 — CID 2959953

IUPAC4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NCCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N6O3/c12-10-9(17(18)19)11(15-8-14-10)13-2-1-3-16-4-6-20-7-5-16/h8H,1-7H2,(H3,12,13,14,15)
InChIKeyVTTIMGYZNNGONA-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.10
Rot. Bonds6

About 4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine

4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 2959953) has the molecular formula C11H18N6O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID2959953
Molecular FormulaC11H18N6O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NCCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N6O3/c12-10-9(17(18)19)11(15-8-14-10)13-2-1-3-16-4-6-20-7-5-16/h8H,1-7H2,(H3,12,13,14,15)
InChIKeyVTTIMGYZNNGONA-UHFFFAOYSA-N
XLogP0.10
TPSA119.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine (CID 2959953) is 4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine is Nc1ncnc(NCCCN2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is VTTIMGYZNNGONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O3/c12-10-9(17(18)19)11(15-8-14-10)13-2-1-3-16-4-6-20-7-5-16/h8H,1-7H2,(H3,12,13,14,15).
What are the key properties of 4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 282.30 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 2959953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).