6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine

C13H20N6O2 — CID 5026222

IUPAC6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C13H20N6O2/c1-2-7-15-13-16-11(14)10(19(20)21)12(17-13)18-8-5-3-4-6-9-18/h2H,1,3-9H2,(H3,14,15,16,17)
InChIKeyMLMRXOIDAFLBMF-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.95
Rot. Bonds5

About 6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine

6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 5026222) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID5026222
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIInChI=1S/C13H20N6O2/c1-2-7-15-13-16-11(14)10(19(20)21)12(17-13)18-8-5-3-4-6-9-18/h2H,1,3-9H2,(H3,14,15,16,17)
InChIKeyMLMRXOIDAFLBMF-UHFFFAOYSA-N
XLogP1.95
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine (CID 5026222) is 6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1.
What is the InChIKey of 6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is MLMRXOIDAFLBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-2-7-15-13-16-11(14)10(19(20)21)12(17-13)18-8-5-3-4-6-9-18/h2H,1,3-9H2,(H3,14,15,16,17).
What are the key properties of 6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine?
6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 292.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 5026222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).