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

C13H22N6O3 — CID 3456950

IUPAC4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIInChI=1S/C13H22N6O3/c1-22-8-7-15-13-17-11(14)10(19(20)21)12(18-13)16-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H4,14,15,16,17,18)
InChIKeyCNKKPRAAYPZGRJ-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.77
Rot. Bonds7

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

4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3456950) has the molecular formula C13H22N6O3 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3456950
Molecular FormulaC13H22N6O3
Molecular Weight310.36 g/mol
Exact Mass310.18
IUPAC Name4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1
InChIInChI=1S/C13H22N6O3/c1-22-8-7-15-13-17-11(14)10(19(20)21)12(18-13)16-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H4,14,15,16,17,18)
InChIKeyCNKKPRAAYPZGRJ-UHFFFAOYSA-N
XLogP1.77
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.77
H-Bond Donors ≤ 53
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 4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine (CID 3456950) is 4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine is COCCNc1nc(N)c([N+](=O)[O-])c(NC2CCCCC2)n1.
What is the InChIKey of 4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is CNKKPRAAYPZGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O3/c1-22-8-7-15-13-17-11(14)10(19(20)21)12(18-13)16-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H4,14,15,16,17,18).
What are the key properties of 4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 310.36 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3456950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).