6-heptoxy-5-nitrosopyrimidine-2,4-diamine

C11H19N5O2 — CID 5329580

IUPAC6-heptoxy-5-nitrosopyrimidine-2,4-diamine
SMILESCCCCCCCOc1nc(N)nc(N)c1N=O
InChIInChI=1S/C11H19N5O2/c1-2-3-4-5-6-7-18-10-8(16-17)9(12)14-11(13)15-10/h2-7H2,1H3,(H4,12,13,14,15)
InChIKeyIQGHTCIUYOEZIL-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.39
Rot. Bonds8

About 6-heptoxy-5-nitrosopyrimidine-2,4-diamine

6-heptoxy-5-nitrosopyrimidine-2,4-diamine (PubChem CID 5329580) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 6-heptoxy-5-nitrosopyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-heptoxy-5-nitrosopyrimidine-2,4-diamine
PubChem CID5329580
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name6-heptoxy-5-nitrosopyrimidine-2,4-diamine
SMILESCCCCCCCOc1nc(N)nc(N)c1N=O
InChIInChI=1S/C11H19N5O2/c1-2-3-4-5-6-7-18-10-8(16-17)9(12)14-11(13)15-10/h2-7H2,1H3,(H4,12,13,14,15)
InChIKeyIQGHTCIUYOEZIL-UHFFFAOYSA-N
XLogP2.39
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-heptoxy-5-nitrosopyrimidine-2,4-diamine?
The IUPAC name of 6-heptoxy-5-nitrosopyrimidine-2,4-diamine (CID 5329580) is 6-heptoxy-5-nitrosopyrimidine-2,4-diamine.
What is the SMILES notation for 6-heptoxy-5-nitrosopyrimidine-2,4-diamine?
The canonical SMILES for 6-heptoxy-5-nitrosopyrimidine-2,4-diamine is CCCCCCCOc1nc(N)nc(N)c1N=O.
What is the InChIKey of 6-heptoxy-5-nitrosopyrimidine-2,4-diamine?
The InChIKey is IQGHTCIUYOEZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-2-3-4-5-6-7-18-10-8(16-17)9(12)14-11(13)15-10/h2-7H2,1H3,(H4,12,13,14,15).
What are the key properties of 6-heptoxy-5-nitrosopyrimidine-2,4-diamine?
6-heptoxy-5-nitrosopyrimidine-2,4-diamine has a molecular weight of 253.31 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptoxy-5-nitrosopyrimidine-2,4-diamine is sourced from PubChem (CID 5329580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).