5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine

C13H21N5O2 — CID 79719258

IUPAC5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine
SMILESCCCN(CC1CCNCC1)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C13H21N5O2/c1-2-7-17(10-11-3-5-14-6-4-11)13-15-8-12(9-16-13)18(19)20/h8-9,11,14H,2-7,10H2,1H3
InChIKeyOKOZGPLBCKZKOW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.60
Rot. Bonds6

About 5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine

5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine (PubChem CID 79719258) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine
PubChem CID79719258
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine
SMILESCCCN(CC1CCNCC1)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C13H21N5O2/c1-2-7-17(10-11-3-5-14-6-4-11)13-15-8-12(9-16-13)18(19)20/h8-9,11,14H,2-7,10H2,1H3
InChIKeyOKOZGPLBCKZKOW-UHFFFAOYSA-N
XLogP1.60
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.60
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 5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine?
The IUPAC name of 5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine (CID 79719258) is 5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine is CCCN(CC1CCNCC1)c1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine?
The InChIKey is OKOZGPLBCKZKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-2-7-17(10-11-3-5-14-6-4-11)13-15-8-12(9-16-13)18(19)20/h8-9,11,14H,2-7,10H2,1H3.
What are the key properties of 5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine?
5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine has a molecular weight of 279.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrimidin-2-amine is sourced from PubChem (CID 79719258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).