2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine

C13H23N7O2 — CID 4872337

IUPAC2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
SMILESNCCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIInChI=1S/C13H23N7O2/c14-7-4-8-16-13-18-11(15)10(20(21)22)12(19-13)17-9-5-2-1-3-6-9/h9H,1-8,14H2,(H4,15,16,17,18,19)
InChIKeyFKEMKIOGVDPJJH-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.47
Rot. Bonds7

About 2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine

2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine (PubChem CID 4872337) has the molecular formula C13H23N7O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
PubChem CID4872337
Molecular FormulaC13H23N7O2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
SMILESNCCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIInChI=1S/C13H23N7O2/c14-7-4-8-16-13-18-11(15)10(20(21)22)12(19-13)17-9-5-2-1-3-6-9/h9H,1-8,14H2,(H4,15,16,17,18,19)
InChIKeyFKEMKIOGVDPJJH-UHFFFAOYSA-N
XLogP1.47
TPSA145.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.47
H-Bond Donors ≤ 54
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 2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine (CID 4872337) is 2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine is NCCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1.
What is the InChIKey of 2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is FKEMKIOGVDPJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N7O2/c14-7-4-8-16-13-18-11(15)10(20(21)22)12(19-13)17-9-5-2-1-3-6-9/h9H,1-8,14H2,(H4,15,16,17,18,19).
What are the key properties of 2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine?
2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 309.37 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminopropyl)-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 4872337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).