2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine

C12H20N4O2 — CID 55222302

IUPAC2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine
SMILESCCCNC(CC)C(C)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C12H20N4O2/c1-4-6-13-11(5-2)9(3)12-14-7-10(8-15-12)16(17)18/h7-9,11,13H,4-6H2,1-3H3
InChIKeyIXMDJKGFOKCJBX-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.27
Rot. Bonds7

About 2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine

2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine (PubChem CID 55222302) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine.

Molecular Properties

Compound Name2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine
PubChem CID55222302
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine
SMILESCCCNC(CC)C(C)c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C12H20N4O2/c1-4-6-13-11(5-2)9(3)12-14-7-10(8-15-12)16(17)18/h7-9,11,13H,4-6H2,1-3H3
InChIKeyIXMDJKGFOKCJBX-UHFFFAOYSA-N
XLogP2.27
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-ethyl-3-(5-nitropyrimidin-2-yl)butan-2-amine
CID 63199611
1-(5-nitropyrimidin-2-yl)-N-propylbutan-2-amine
CID 63202169
2-(3-nitro-2-pyridinyl)-N-propylpentan-3-amine
CID 63562255
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499
2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine
CID 66102085
2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
CID 61469674
3-(5-bromopyrimidin-2-yl)-N-propylbutan-2-amine
CID 63873435
5-nitro-N-octan-2-ylpyrimidin-2-amine
CID 54958890
N,N-dimethyl-4-[3-(propylamino)pentan-2-yl]benzenesulfonamide
CID 63560932

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine?
The IUPAC name of 2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine (CID 55222302) is 2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine.
What is the SMILES notation for 2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine?
The canonical SMILES for 2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine is CCCNC(CC)C(C)c1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine?
The InChIKey is IXMDJKGFOKCJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-4-6-13-11(5-2)9(3)12-14-7-10(8-15-12)16(17)18/h7-9,11,13H,4-6H2,1-3H3.
What are the key properties of 2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine?
2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine has a molecular weight of 252.32 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine is sourced from PubChem (CID 55222302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).