4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine

C13H21N5O2 — CID 79111606

IUPAC4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(c1ncc([N+](=O)[O-])cn1)C1CCC(N)CC1
InChIInChI=1S/C13H21N5O2/c1-2-7-17(11-5-3-10(14)4-6-11)13-15-8-12(9-16-13)18(19)20/h8-11H,2-7,14H2,1H3
InChIKeyCFTQBGSSUGKZLM-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.87
Rot. Bonds5

About 4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine

4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine (PubChem CID 79111606) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine
PubChem CID79111606
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(c1ncc([N+](=O)[O-])cn1)C1CCC(N)CC1
InChIInChI=1S/C13H21N5O2/c1-2-7-17(11-5-3-10(14)4-6-11)13-15-8-12(9-16-13)18(19)20/h8-11H,2-7,14H2,1H3
InChIKeyCFTQBGSSUGKZLM-UHFFFAOYSA-N
XLogP1.87
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine (CID 79111606) is 4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine is CCCN(c1ncc([N+](=O)[O-])cn1)C1CCC(N)CC1.
What is the InChIKey of 4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine?
The InChIKey is CFTQBGSSUGKZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-2-7-17(11-5-3-10(14)4-6-11)13-15-8-12(9-16-13)18(19)20/h8-11H,2-7,14H2,1H3.
What are the key properties of 4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine?
4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine has a molecular weight of 279.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine is sourced from PubChem (CID 79111606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).