4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine

C13H20N6O2 — CID 5034852

IUPAC4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIInChI=1S/C13H20N6O2/c1-2-8-15-13-17-11(14)10(19(20)21)12(18-13)16-9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H4,14,15,16,17,18)
InChIKeyJNEOFZLJKJPORU-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.31
Rot. Bonds6

About 4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine

4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine (PubChem CID 5034852) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
PubChem CID5034852
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
SMILESC=CCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIInChI=1S/C13H20N6O2/c1-2-8-15-13-17-11(14)10(19(20)21)12(18-13)16-9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H4,14,15,16,17,18)
InChIKeyJNEOFZLJKJPORU-UHFFFAOYSA-N
XLogP2.31
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.31
H-Bond Donors ≤ 53
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 4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine (CID 5034852) is 4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine is C=CCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1.
What is the InChIKey of 4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
The InChIKey is JNEOFZLJKJPORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-2-8-15-13-17-11(14)10(19(20)21)12(18-13)16-9-6-4-3-5-7-9/h2,9H,1,3-8H2,(H4,14,15,16,17,18).
What are the key properties of 4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine?
4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine has a molecular weight of 292.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 5034852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).