6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine

C15H20N6O4 — CID 4044963

IUPAC6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine
SMILESCC1CN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C15H20N6O4/c1-9-7-20(8-10(2)25-9)14-12(21(22)23)13(16)18-15(19-14)17-6-11-4-3-5-24-11/h3-5,9-10H,6-8H2,1-2H3,(H3,16,17,18,19)
InChIKeyKJULTPFPRMFGFW-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.79
Rot. Bonds5

About 6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine

6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 4044963) has the molecular formula C15H20N6O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine
PubChem CID4044963
Molecular FormulaC15H20N6O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine
SMILESCC1CN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C15H20N6O4/c1-9-7-20(8-10(2)25-9)14-12(21(22)23)13(16)18-15(19-14)17-6-11-4-3-5-24-11/h3-5,9-10H,6-8H2,1-2H3,(H3,16,17,18,19)
InChIKeyKJULTPFPRMFGFW-UHFFFAOYSA-N
XLogP1.79
TPSA132.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine (CID 4044963) is 6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine is CC1CN(c2nc(NCc3ccco3)nc(N)c2[N+](=O)[O-])CC(C)O1.
What is the InChIKey of 6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is KJULTPFPRMFGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O4/c1-9-7-20(8-10(2)25-9)14-12(21(22)23)13(16)18-15(19-14)17-6-11-4-3-5-24-11/h3-5,9-10H,6-8H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine?
6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 348.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylmorpholin-4-yl)-2-N-(furan-2-ylmethyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 4044963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).